data_HOP # _chem_comp.id HOP _chem_comp.name "(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-PHENYL-1-CYCLOHEXANOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H27 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms OXY-COPE-HAPTEN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 381.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HOP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AXS _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 HOP C1 C1 C 0 1 Y N N 28.121 80.018 125.568 1.260 -0.106 8.853 C1 HOP 1 HOP C2 C2 C 0 1 Y N N 26.861 80.078 124.916 -0.006 -0.168 8.304 C2 HOP 2 HOP C6 C6 C 0 1 Y N N 28.279 80.497 126.892 2.368 -0.041 8.029 C6 HOP 3 HOP C5 C5 C 0 1 Y N N 27.172 81.040 127.571 2.209 -0.039 6.656 C5 HOP 4 HOP C4 C4 C 0 1 Y N N 25.886 81.109 126.928 0.942 -0.102 6.107 C4 HOP 5 HOP C3 C3 C 0 1 Y N N 25.753 80.620 125.594 -0.165 -0.162 6.931 C3 HOP 6 HOP C7 C7 C 0 1 N N S 24.659 81.712 127.666 0.769 -0.100 4.610 C7 HOP 7 HOP C12 C12 C 0 1 N N N 24.751 83.266 127.815 -0.071 1.109 4.195 C12 HOP 8 HOP C11 C11 C 0 1 N N S 23.534 83.848 128.557 -0.247 1.111 2.676 C11 HOP 9 HOP C10 C10 C 0 1 N N R 23.380 83.213 129.989 -0.954 -0.173 2.242 C10 HOP 10 HOP C9 C9 C 0 1 N N N 23.236 81.659 129.840 -0.114 -1.383 2.656 C9 HOP 11 HOP C8 C8 C 0 1 N N N 24.444 81.050 129.076 0.061 -1.385 4.176 C8 HOP 12 HOP C13 C13 C 0 1 Y N N 22.150 83.773 130.797 -1.127 -0.171 0.745 C13 HOP 13 HOP C14 C14 C 0 1 Y N N 20.814 83.590 130.332 -2.397 -0.234 0.198 C14 HOP 14 HOP C15 C15 C 0 1 Y N N 19.722 84.088 131.078 -2.562 -0.232 -1.170 C15 HOP 15 HOP C16 C16 C 0 1 Y N N 19.921 84.785 132.317 -1.446 -0.166 -2.005 C16 HOP 16 HOP C17 C17 C 0 1 Y N N 21.268 84.967 132.778 -0.168 -0.102 -1.447 C17 HOP 17 HOP C18 C18 C 0 1 Y N N 22.363 84.469 132.029 -0.016 -0.099 -0.076 C18 HOP 18 HOP O19 O19 O 0 1 N N N 23.701 85.250 128.637 -1.032 2.241 2.289 O19 HOP 19 HOP C20 C20 C 0 1 N N N 18.723 85.308 133.115 -1.616 -0.163 -3.474 C20 HOP 20 HOP O21 O21 O 0 1 N N N 18.522 86.529 133.234 -2.730 -0.219 -3.957 O21 HOP 21 HOP N22 N22 N 0 1 N N N 17.876 84.402 133.691 -0.535 -0.099 -4.277 N22 HOP 22 HOP C23 C23 C 0 1 N N N 16.673 84.754 134.489 -0.704 -0.097 -5.732 C23 HOP 23 HOP C24 C24 C 0 1 N N N 15.511 83.811 134.118 0.668 -0.018 -6.404 C24 HOP 24 HOP C25 C25 C 0 1 N N N 14.125 84.457 134.332 0.492 -0.015 -7.924 C25 HOP 25 HOP C26 C26 C 0 1 N N N 13.288 83.779 135.414 1.844 0.061 -8.586 C26 HOP 26 HOP O27 O27 O 0 1 N N N 13.532 83.863 136.626 2.845 0.110 -7.911 O27 HOP 27 HOP O28 O28 O 0 1 N N N 12.237 83.070 134.892 1.935 0.077 -9.925 O28 HOP 28 HOP H1 H1 H 0 1 N N N 28.990 79.593 125.038 1.384 -0.108 9.926 H1 HOP 29 HOP H2 H2 H 0 1 N N N 26.743 79.704 123.884 -0.872 -0.219 8.947 H2 HOP 30 HOP H6 H6 H 0 1 N N N 29.260 80.447 127.392 3.358 0.007 8.458 H6 HOP 31 HOP H5 H5 H 0 1 N N N 27.311 81.409 128.601 3.075 0.011 6.012 H5 HOP 32 HOP H3 H3 H 0 1 N N N 24.778 80.661 125.078 -1.155 -0.210 6.501 H3 HOP 33 HOP H7 H7 H 0 1 N N N 23.776 81.483 127.024 1.747 -0.044 4.131 H7 HOP 34 HOP H121 1H12 H 0 0 N N N 25.706 83.569 128.304 0.432 2.025 4.504 H121 HOP 35 HOP H122 2H12 H 0 0 N N N 24.895 83.759 126.825 -1.048 1.053 4.674 H122 HOP 36 HOP H11 H11 H 0 1 N N N 22.599 83.606 127.998 0.730 1.167 2.197 H11 HOP 37 HOP H10 H10 H 0 1 N N N 24.292 83.486 130.568 -1.932 -0.229 2.721 H10 HOP 38 HOP H91 1H9 H 0 1 N N N 23.086 81.165 130.828 0.863 -1.327 2.177 H91 HOP 39 HOP H92 2H9 H 0 1 N N N 22.267 81.382 129.361 -0.618 -2.298 2.347 H92 HOP 40 HOP H81 1H8 H 0 1 N N N 24.347 79.942 128.989 0.660 -2.247 4.471 H81 HOP 41 HOP H82 2H8 H 0 1 N N N 25.373 81.100 129.689 -0.915 -1.441 4.655 H82 HOP 42 HOP H14 H14 H 0 1 N N N 20.623 83.057 129.385 -3.260 -0.286 0.845 H14 HOP 43 HOP H15 H15 H 0 1 N N N 18.702 83.930 130.688 -3.554 -0.282 -1.596 H15 HOP 44 HOP H17 H17 H 0 1 N N N 21.465 85.498 133.724 0.699 -0.050 -2.088 H17 HOP 45 HOP H18 H18 H 0 1 N N N 23.387 84.624 132.407 0.971 -0.050 0.356 H18 HOP 46 HOP HO9 HO9 H 0 1 N N N 22.950 85.609 129.094 -0.551 3.028 2.580 HO9 HOP 47 HOP HN2 HN2 H 0 1 N N N 18.149 83.434 133.520 0.353 -0.054 -3.891 HN2 HOP 48 HOP H231 1H23 H 0 0 N N N 16.880 84.754 135.584 -1.207 -1.013 -6.041 H231 HOP 49 HOP H232 2H23 H 0 0 N N N 16.394 85.828 134.378 -1.303 0.764 -6.027 H232 HOP 50 HOP H241 1H24 H 0 0 N N N 15.619 83.435 133.073 1.171 0.897 -6.095 H241 HOP 51 HOP H242 2H24 H 0 0 N N N 15.590 82.844 134.667 1.267 -0.879 -6.109 H242 HOP 52 HOP H251 1H25 H 0 0 N N N 14.228 85.547 134.541 -0.011 -0.931 -8.233 H251 HOP 53 HOP H252 2H25 H 0 0 N N N 13.561 84.503 133.371 -0.106 0.845 -8.219 H252 HOP 54 HOP HO8 HO8 H 0 1 N N N 11.716 82.648 135.565 2.802 0.127 -10.350 HO8 HOP 55 # # 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 HOP C1 C2 SING Y N 1 HOP C1 C6 DOUB Y N 2 HOP C1 H1 SING N N 3 HOP C2 C3 DOUB Y N 4 HOP C2 H2 SING N N 5 HOP C6 C5 SING Y N 6 HOP C6 H6 SING N N 7 HOP C5 C4 DOUB Y N 8 HOP C5 H5 SING N N 9 HOP C4 C3 SING Y N 10 HOP C4 C7 SING N N 11 HOP C3 H3 SING N N 12 HOP C7 C12 SING N N 13 HOP C7 C8 SING N N 14 HOP C7 H7 SING N N 15 HOP C12 C11 SING N N 16 HOP C12 H121 SING N N 17 HOP C12 H122 SING N N 18 HOP C11 C10 SING N N 19 HOP C11 O19 SING N N 20 HOP C11 H11 SING N N 21 HOP C10 C9 SING N N 22 HOP C10 C13 SING N N 23 HOP C10 H10 SING N N 24 HOP C9 C8 SING N N 25 HOP C9 H91 SING N N 26 HOP C9 H92 SING N N 27 HOP C8 H81 SING N N 28 HOP C8 H82 SING N N 29 HOP C13 C14 DOUB Y N 30 HOP C13 C18 SING Y N 31 HOP C14 C15 SING Y N 32 HOP C14 H14 SING N N 33 HOP C15 C16 DOUB Y N 34 HOP C15 H15 SING N N 35 HOP C16 C17 SING Y N 36 HOP C16 C20 SING N N 37 HOP C17 C18 DOUB Y N 38 HOP C17 H17 SING N N 39 HOP C18 H18 SING N N 40 HOP O19 HO9 SING N N 41 HOP C20 O21 DOUB N N 42 HOP C20 N22 SING N N 43 HOP N22 C23 SING N N 44 HOP N22 HN2 SING N N 45 HOP C23 C24 SING N N 46 HOP C23 H231 SING N N 47 HOP C23 H232 SING N N 48 HOP C24 C25 SING N N 49 HOP C24 H241 SING N N 50 HOP C24 H242 SING N N 51 HOP C25 C26 SING N N 52 HOP C25 H251 SING N N 53 HOP C25 H252 SING N N 54 HOP C26 O27 DOUB N N 55 HOP C26 O28 SING N N 56 HOP O28 HO8 SING N N 57 # # 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 HOP SMILES ACDLabs 10.04 "O=C(O)CCCNC(=O)c1ccc(cc1)C3CCC(c2ccccc2)CC3O" HOP SMILES_CANONICAL CACTVS 3.341 "O[C@H]1C[C@H](CC[C@@H]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3" HOP SMILES CACTVS 3.341 "O[CH]1C[CH](CC[CH]1c2ccc(cc2)C(=O)NCCCC(O)=O)c3ccccc3" HOP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H]2CC[C@@H]([C@H](C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O" HOP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C2CCC(C(C2)O)c3ccc(cc3)C(=O)NCCCC(=O)O" HOP InChI InChI 1.03 "InChI=1S/C23H27NO4/c25-21-15-19(16-5-2-1-3-6-16)12-13-20(21)17-8-10-18(11-9-17)23(28)24-14-4-7-22(26)27/h1-3,5-6,8-11,19-21,25H,4,7,12-15H2,(H,24,28)(H,26,27)/t19-,20+,21-/m0/s1" HOP InChIKey InChI 1.03 OBWILOKKNDYPLX-HBMCJLEFSA-N # # 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 HOP "SYSTEMATIC NAME" ACDLabs 10.04 "4-[({4-[(1R,2S,4S)-2-hydroxy-4-phenylcyclohexyl]phenyl}carbonyl)amino]butanoic acid" HOP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[[4-[(1R,2S,4S)-2-hydroxy-4-phenyl-cyclohexyl]phenyl]carbonylamino]butanoic 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 HOP "Create component" 1999-07-08 RCSB HOP "Modify descriptor" 2011-06-04 RCSB HOP "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HOP _pdbx_chem_comp_synonyms.name OXY-COPE-HAPTEN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##