data_OGK # _chem_comp.id OGK _chem_comp.name "(1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H27 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Coronatine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-07 _chem_comp.pdbx_modified_date 2020-06-17 _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 321.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OGK _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 3OGK _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 OGK C01 C01 C 0 1 N N N -37.641 14.386 63.671 -1.029 3.975 0.132 C01 OGK 1 OGK C02 C02 C 0 1 N N N -38.383 15.662 63.263 -2.172 3.065 -0.323 C02 OGK 2 OGK C03 C03 C 0 1 N N R -37.911 16.391 61.986 -1.744 1.602 -0.185 C03 OGK 3 OGK C04 C04 C 0 1 N N N -39.122 16.550 61.092 -1.549 1.260 1.296 C04 OGK 4 OGK C05 C05 C 0 1 N N S -39.595 17.948 60.752 -1.040 -0.178 1.391 C05 OGK 5 OGK C06 C06 C 0 1 N N N -40.993 18.127 60.098 0.287 -0.278 0.684 C06 OGK 6 OGK O07 O07 O 0 1 N N N -41.644 17.169 59.839 0.417 -1.032 -0.257 O07 OGK 7 OGK N08 N08 N 0 1 N N N -41.284 19.410 59.424 1.329 0.470 1.097 N08 OGK 8 OGK C09 C09 C 0 1 N N S -42.629 19.684 58.834 2.648 0.290 0.486 C09 OGK 9 OGK C10 C10 C 0 1 N N N -42.852 19.195 57.823 2.864 1.014 -0.819 C10 OGK 10 OGK O11 O11 O 0 1 N N N -41.954 18.974 57.069 3.540 0.510 -1.684 O11 OGK 11 OGK O12 O12 O 0 1 N N N -44.066 18.485 57.615 2.306 2.218 -1.019 O12 OGK 12 OGK C13 C13 C 0 1 N N N -43.556 19.722 59.712 3.848 0.151 1.424 C13 OGK 13 OGK C14 C14 C 0 1 N N S -43.060 20.868 59.276 3.329 -1.069 0.661 C14 OGK 14 OGK C15 C15 C 0 1 N N N -43.635 21.477 57.976 4.177 -1.589 -0.501 C15 OGK 15 OGK C16 C16 C 0 1 N N N -44.482 22.741 58.174 4.664 -3.004 -0.183 C16 OGK 16 OGK C17 C17 C 0 1 N N S -38.513 19.026 60.473 -2.007 -1.151 0.762 C17 OGK 17 OGK C18 C18 C 0 1 N N N -39.087 20.161 61.148 -3.357 -1.208 1.501 C18 OGK 18 OGK C19 C19 C 0 1 N N N -37.913 20.984 61.703 -4.300 -1.848 0.456 C19 OGK 19 OGK C20 C20 C 0 1 N N N -36.699 20.087 61.566 -3.678 -1.602 -0.905 C20 OGK 20 OGK O21 O21 O 0 1 N N N -35.563 20.445 61.591 -4.101 -1.986 -1.968 O21 OGK 21 OGK C22 C22 C 0 1 N N S -37.186 18.727 61.133 -2.413 -0.775 -0.674 C22 OGK 22 OGK C23 C23 C 0 1 N N N -37.290 17.739 62.357 -2.832 0.695 -0.753 C23 OGK 23 OGK H01 H01 H 0 1 N N N -38.085 13.981 64.592 -0.788 3.763 1.174 H01 OGK 24 OGK H01A H01A H 0 0 N N N -37.724 13.641 62.866 -0.151 3.793 -0.488 H01A OGK 25 OGK H02 H02 H 0 1 N N N -39.433 15.380 63.098 -3.050 3.247 0.297 H02 OGK 26 OGK H03 H03 H 0 1 N N N -37.135 15.821 61.455 -0.813 1.441 -0.728 H03 OGK 27 OGK H04 H04 H 0 1 N N N -38.872 16.064 60.138 -0.819 1.938 1.737 H04 OGK 28 OGK H04A H04A H 0 0 N N N -39.958 16.053 61.606 -2.499 1.349 1.822 H04A OGK 29 OGK H05 H05 H 0 1 N N N -39.890 18.254 61.766 -0.904 -0.440 2.440 H05 OGK 30 OGK HN08 HN08 H 0 0 N N N -40.569 20.106 59.362 1.205 1.128 1.799 HN08 OGK 31 OGK HO12 HO12 H 0 0 N N N -43.972 17.910 56.865 2.473 2.643 -1.871 HO12 OGK 32 OGK H13 H13 H 0 1 N N N -44.585 19.337 59.668 4.795 0.583 1.098 H13 OGK 33 OGK H13A H13A H 0 0 N N N -43.581 19.306 60.730 3.657 0.194 2.496 H13A OGK 34 OGK H14 H14 H 0 1 N N N -42.778 21.772 59.836 2.795 -1.829 1.231 H14 OGK 35 OGK H15 H15 H 0 1 N N N -42.787 21.741 57.327 3.576 -1.608 -1.410 H15 OGK 36 OGK H15A H15A H 0 0 N N N -44.275 20.716 57.505 5.035 -0.933 -0.647 H15A OGK 37 OGK H16 H16 H 0 1 N N N -44.844 23.097 57.198 5.269 -3.375 -1.011 H16 OGK 38 OGK H16A H16A H 0 0 N N N -45.341 22.509 58.821 5.266 -2.985 0.726 H16A OGK 39 OGK H16B H16B H 0 0 N N N -43.869 23.523 58.645 3.806 -3.660 -0.038 H16B OGK 40 OGK H17 H17 H 0 1 N N N -38.297 19.129 59.399 -1.566 -2.148 0.761 H17 OGK 41 OGK H18 H18 H 0 1 N N N -39.681 20.765 60.446 -3.284 -1.835 2.390 H18 OGK 42 OGK H18A H18A H 0 0 N N N -39.744 19.829 61.966 -3.696 -0.205 1.763 H18A OGK 43 OGK H19 H19 H 0 1 N N N -37.780 21.914 61.131 -4.386 -2.919 0.638 H19 OGK 44 OGK H19A H19A H 0 0 N N N -38.085 21.254 62.755 -5.284 -1.381 0.506 H19A OGK 45 OGK H22 H22 H 0 1 N N N -36.504 18.207 60.444 -1.631 -1.024 -1.392 H22 OGK 46 OGK H23 H23 H 0 1 N N N -37.919 18.209 63.128 -3.750 0.836 -0.183 H23 OGK 47 OGK H23A H23A H 0 0 N N N -36.276 17.558 62.742 -3.013 0.960 -1.794 H23A OGK 48 OGK H26 H26 H 0 1 N N N -36.581 14.619 63.847 -1.334 5.017 0.034 H26 OGK 49 OGK H27 H27 H 0 1 N N N -38.273 16.374 64.095 -2.412 3.277 -1.365 H27 OGK 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 OGK C01 H01 SING N N 1 OGK C01 H01A SING N N 2 OGK C02 C01 SING N N 3 OGK C02 H02 SING N N 4 OGK C03 C02 SING N N 5 OGK C03 C23 SING N N 6 OGK C03 H03 SING N N 7 OGK C04 C03 SING N N 8 OGK C04 H04 SING N N 9 OGK C04 H04A SING N N 10 OGK C05 C04 SING N N 11 OGK C05 H05 SING N N 12 OGK C06 C05 SING N N 13 OGK O07 C06 DOUB N N 14 OGK N08 C06 SING N N 15 OGK N08 HN08 SING N N 16 OGK C09 N08 SING N N 17 OGK C09 C14 SING N N 18 OGK C09 C13 SING N N 19 OGK C10 C09 SING N N 20 OGK O11 C10 DOUB N N 21 OGK O12 C10 SING N N 22 OGK O12 HO12 SING N N 23 OGK C13 H13 SING N N 24 OGK C13 H13A SING N N 25 OGK C14 C13 SING N N 26 OGK C14 H14 SING N N 27 OGK C15 C14 SING N N 28 OGK C15 C16 SING N N 29 OGK C15 H15 SING N N 30 OGK C15 H15A SING N N 31 OGK C16 H16 SING N N 32 OGK C16 H16A SING N N 33 OGK C16 H16B SING N N 34 OGK C17 C05 SING N N 35 OGK C17 C22 SING N N 36 OGK C17 C18 SING N N 37 OGK C17 H17 SING N N 38 OGK C18 C19 SING N N 39 OGK C18 H18 SING N N 40 OGK C18 H18A SING N N 41 OGK C19 H19 SING N N 42 OGK C19 H19A SING N N 43 OGK C20 C19 SING N N 44 OGK C20 O21 DOUB N N 45 OGK C22 C20 SING N N 46 OGK C22 C23 SING N N 47 OGK C22 H22 SING N N 48 OGK C23 H23 SING N N 49 OGK C23 H23A SING N N 50 OGK C01 H26 SING N N 51 OGK C02 H27 SING N N 52 # # 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 OGK SMILES ACDLabs 12.01 "O=C(NC1(C(=O)O)CC1CC)C3CC(CC)CC2C(=O)CCC23" OGK SMILES_CANONICAL CACTVS 3.370 "CC[C@@H]1C[C@H]2[C@H](CCC2=O)[C@H](C1)C(=O)N[C@]3(C[C@@H]3CC)C(O)=O" OGK SMILES CACTVS 3.370 "CC[CH]1C[CH]2[CH](CCC2=O)[CH](C1)C(=O)N[C]3(C[CH]3CC)C(O)=O" OGK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@@H]1C[C@H]2[C@H](CCC2=O)[C@H](C1)C(=O)N[C@]3(C[C@@H]3CC)C(=O)O" OGK SMILES "OpenEye OEToolkits" 1.7.0 "CCC1CC2C(CCC2=O)C(C1)C(=O)NC3(CC3CC)C(=O)O" OGK InChI InChI 1.03 "InChI=1S/C18H27NO4/c1-3-10-7-13-12(5-6-15(13)20)14(8-10)16(21)19-18(17(22)23)9-11(18)4-2/h10-14H,3-9H2,1-2H3,(H,19,21)(H,22,23)/t10-,11+,12+,13+,14+,18+/m1/s1" OGK InChIKey InChI 1.03 YYTFHRRGIDEJIS-FNEQEMTHSA-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 OGK "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS)-6-ethyl-1-oxooctahydro-1H-inden-4-yl]carbonyl}amino)cyclopropanecarboxylic acid" OGK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1S,2S)-1-[[(3aS,4S,6R,7aS)-6-ethyl-1-oxo-2,3,3a,4,5,6,7,7a-octahydroinden-4-yl]carbonylamino]-2-ethyl-cyclopropane-1-carboxylic 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 OGK "Create component" 2010-09-07 RCSB OGK "Modify descriptor" 2011-06-04 RCSB OGK "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OGK _pdbx_chem_comp_synonyms.name Coronatine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##