data_RXA
# 
_chem_comp.id                                    RXA 
_chem_comp.name                                  "RENAMED RETINOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2016-10-18 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         3KV 
_chem_comp.formula_weight                        300.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RXA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1CBS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
RXA C1   C1   C 0 1 N N N 21.972 29.831 16.739 -4.684 0.932  -0.497 C1   RXA 1  
RXA C2   C2   C 0 1 N N N 20.921 30.524 15.841 -5.837 0.190  -1.176 C2   RXA 2  
RXA C3   C3   C 0 1 N N N 20.245 29.635 14.848 -6.441 -0.798 -0.171 C3   RXA 3  
RXA C4   C4   C 0 1 N N N 19.555 28.479 15.488 -5.418 -1.903 0.100  C4   RXA 4  
RXA C5   C5   C 0 1 N N N 20.389 27.812 16.587 -4.082 -1.301 0.429  C5   RXA 5  
RXA C6   C6   C 0 1 N N N 21.425 28.446 17.218 -3.756 -0.048 0.161  C6   RXA 6  
RXA C7   C7   C 0 1 N N N 22.242 27.851 18.297 -2.457 0.396  0.516  C7   RXA 7  
RXA C8   C8   C 0 1 N N N 21.868 26.977 19.240 -1.363 -0.229 0.007  C8   RXA 8  
RXA C9   C9   C 0 1 N N N 22.705 26.434 20.286 -0.076 0.257  0.298  C9   RXA 9  
RXA C10  C10  C 0 1 N N N 22.159 25.536 21.131 1.022  -0.370 -0.213 C10  RXA 10 
RXA C11  C11  C 0 1 N N N 22.875 24.924 22.234 2.306  0.115  0.077  C11  RXA 11 
RXA C12  C12  C 0 1 N N N 22.237 24.026 22.990 3.405  -0.513 -0.435 C12  RXA 12 
RXA C13  C13  C 0 1 N N N 22.856 23.377 24.125 4.689  -0.028 -0.144 C13  RXA 13 
RXA C14  C14  C 0 1 N N N 22.135 22.473 24.834 5.787  -0.655 -0.656 C14  RXA 14 
RXA C15  C15  C 0 1 N N N 22.563 21.710 26.016 7.077  -0.265 -0.244 C15  RXA 15 
RXA C16  C16  C 0 1 N N N 22.238 30.737 17.948 -5.246 1.886  0.559  C16  RXA 16 
RXA C17  C17  C 0 1 N N N 23.292 29.620 15.948 -3.911 1.737  -1.544 C17  RXA 17 
RXA C18  C18  C 0 1 N N N 19.791 26.449 16.947 -3.056 -2.175 1.103  C18  RXA 18 
RXA C19  C19  C 0 1 N N N 24.181 26.841 20.385 0.090  1.471  1.175  C19  RXA 19 
RXA C20  C20  C 0 1 N N N 24.303 23.747 24.489 4.855  1.186  0.733  C20  RXA 20 
RXA O1   O1   O 0 1 N N N 23.640 21.075 25.978 7.210  0.553  0.648  O1   RXA 21 
RXA O2   O2   O 0 1 N N N 21.840 21.712 27.037 8.166  -0.798 -0.840 O2   RXA 22 
RXA H21  H21  H 0 1 N N N 20.147 30.955 16.494 -6.598 0.905  -1.490 H21  RXA 23 
RXA H22  H22  H 0 1 N N N 21.425 31.330 15.288 -5.462 -0.353 -2.044 H22  RXA 24 
RXA H31  H31  H 0 1 N N N 19.501 30.227 14.295 -6.673 -0.278 0.759  H31  RXA 25 
RXA H32  H32  H 0 1 N N N 21.001 29.250 14.148 -7.349 -1.234 -0.586 H32  RXA 26 
RXA H41  H41  H 0 1 N N N 18.613 28.835 15.931 -5.756 -2.511 0.938  H41  RXA 27 
RXA H42  H42  H 0 1 N N N 19.335 27.730 14.713 -5.322 -2.531 -0.786 H42  RXA 28 
RXA H7   H7   H 0 1 N N N 23.276 28.162 18.329 -2.337 1.230  1.191  H7   RXA 29 
RXA H8   H8   H 0 1 N N N 20.840 26.645 19.217 -1.482 -1.100 -0.622 H8   RXA 30 
RXA H10  H10  H 0 1 N N N 21.127 25.256 20.977 0.903  -1.241 -0.842 H10  RXA 31 
RXA H11  H11  H 0 1 N N N 23.902 25.189 22.440 2.425  0.985  0.706  H11  RXA 32 
RXA H12  H12  H 0 1 N N N 21.216 23.774 22.743 3.286  -1.383 -1.063 H12  RXA 33 
RXA H14  H14  H 0 1 N N N 21.127 22.292 24.490 5.667  -1.451 -1.376 H14  RXA 34 
RXA H161 H161 H 0 0 N N N 22.984 30.265 18.604 -5.802 1.316  1.303  H161 RXA 35 
RXA H162 H162 H 0 0 N N N 22.618 31.709 17.601 -4.426 2.415  1.044  H162 RXA 36 
RXA H163 H163 H 0 0 N N N 21.302 30.887 18.506 -5.911 2.605  0.081  H163 RXA 37 
RXA H171 H171 H 0 0 N N N 24.033 29.127 16.595 -4.598 2.394  -2.077 H171 RXA 38 
RXA H172 H172 H 0 0 N N N 23.095 28.989 15.069 -3.146 2.335  -1.050 H172 RXA 39 
RXA H173 H173 H 0 0 N N N 23.683 30.595 15.620 -3.439 1.054  -2.251 H173 RXA 40 
RXA H181 H181 H 0 0 N N N 20.397 25.979 17.736 -3.448 -3.187 1.201  H181 RXA 41 
RXA H182 H182 H 0 0 N N N 18.761 26.584 17.308 -2.145 -2.194 0.503  H182 RXA 42 
RXA H183 H183 H 0 0 N N N 19.786 25.804 16.056 -2.831 -1.775 2.092  H183 RXA 43 
RXA H191 H191 H 0 0 N N N 24.647 26.327 21.238 0.171  1.159  2.216  H191 RXA 44 
RXA H192 H192 H 0 0 N N N 24.702 26.559 19.458 0.993  2.008  0.885  H192 RXA 45 
RXA H193 H193 H 0 0 N N N 24.252 27.929 20.529 -0.774 2.125  1.058  H193 RXA 46 
RXA H201 H201 H 0 0 N N N 24.620 23.168 25.369 5.026  0.871  1.762  H201 RXA 47 
RXA H202 H202 H 0 0 N N N 24.965 23.516 23.641 5.707  1.771  0.386  H202 RXA 48 
RXA H203 H203 H 0 0 N N N 24.360 24.822 24.717 3.952  1.795  0.685  H203 RXA 49 
RXA HO2  HO2  H 0 1 N N N 22.244 21.180 27.713 9.006  -0.469 -0.490 HO2  RXA 50 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
RXA C1  C2   SING N N 1  
RXA C1  C6   SING N N 2  
RXA C1  C16  SING N N 3  
RXA C1  C17  SING N N 4  
RXA C2  C3   SING N N 5  
RXA C2  H21  SING N N 6  
RXA C2  H22  SING N N 7  
RXA C3  C4   SING N N 8  
RXA C3  H31  SING N N 9  
RXA C3  H32  SING N N 10 
RXA C4  C5   SING N N 11 
RXA C4  H41  SING N N 12 
RXA C4  H42  SING N N 13 
RXA C5  C6   DOUB N N 14 
RXA C5  C18  SING N N 15 
RXA C6  C7   SING N N 16 
RXA C7  C8   DOUB N E 17 
RXA C7  H7   SING N N 18 
RXA C8  C9   SING N N 19 
RXA C8  H8   SING N N 20 
RXA C9  C10  DOUB N E 21 
RXA C9  C19  SING N N 22 
RXA C10 C11  SING N N 23 
RXA C10 H10  SING N N 24 
RXA C11 C12  DOUB N E 25 
RXA C11 H11  SING N N 26 
RXA C12 C13  SING N N 27 
RXA C12 H12  SING N N 28 
RXA C13 C14  DOUB N E 29 
RXA C13 C20  SING N N 30 
RXA C14 C15  SING N N 31 
RXA C14 H14  SING N N 32 
RXA C15 O1   DOUB N N 33 
RXA C15 O2   SING N N 34 
RXA C16 H161 SING N N 35 
RXA C16 H162 SING N N 36 
RXA C16 H163 SING N N 37 
RXA C17 H171 SING N N 38 
RXA C17 H172 SING N N 39 
RXA C17 H173 SING N N 40 
RXA C18 H181 SING N N 41 
RXA C18 H182 SING N N 42 
RXA C18 H183 SING N N 43 
RXA C19 H191 SING N N 44 
RXA C19 H192 SING N N 45 
RXA C19 H193 SING N N 46 
RXA C20 H201 SING N N 47 
RXA C20 H202 SING N N 48 
RXA C20 H203 SING N N 49 
RXA O2  HO2  SING N N 50 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
RXA SMILES           ACDLabs              12.01 "C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C"                                                                                                     
RXA InChI            InChI                1.03  "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+" 
RXA InChIKey         InChI                1.03  SHGAZHPCJJPHSC-YCNIQYBTSA-N                                                                                                                           
RXA SMILES_CANONICAL CACTVS               3.385 "CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1"                                                                                                     
RXA SMILES           CACTVS               3.385 "CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1"                                                                                                          
RXA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C"                                                                                                   
RXA SMILES           "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C"                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
RXA "SYSTEMATIC NAME" ACDLabs              12.01 "retinoic acid"                                                                             
RXA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RXA "Create component"   1999-07-08 RCSB 
RXA "Modify descriptor"  2011-06-04 RCSB 
RXA "Other modification" 2016-10-18 RCSB 
# 

