data_744 # _chem_comp.id 744 _chem_comp.name "(3S)-N-(5-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H23 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-06-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 334.840 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 744 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 744 C1 C1 C 0 1 N N N 44.266 53.318 58.186 -1.712 1.547 -2.415 C1 744 1 744 C2 C2 C 0 1 N N N 43.351 52.153 58.523 -0.909 2.235 -3.518 C2 744 2 744 C3 C3 C 0 1 N N N 41.789 52.337 58.314 0.598 2.130 -3.259 C3 744 3 744 C4 C4 C 0 1 N N N 41.250 53.615 58.966 0.961 2.680 -1.875 C4 744 4 744 C5 C5 C 0 1 N N N 42.010 54.815 58.243 0.155 1.992 -0.774 C5 744 5 744 C6 C6 C 0 1 N N N 43.624 54.753 58.302 -1.346 2.083 -1.034 C6 744 6 744 C7 C7 C 0 1 N N N 40.035 50.741 58.178 2.244 2.298 -5.178 C7 744 7 744 C8 C8 C 0 1 N N N 39.037 50.340 59.066 2.673 3.389 -6.133 C8 744 8 744 C9 C9 C 0 1 N N S 39.489 50.217 60.401 2.210 4.675 -5.462 C9 744 9 744 C10 C10 C 0 1 N N N 41.049 50.572 60.376 1.069 4.257 -4.557 C10 744 10 744 N11 N11 N 0 1 N N N 41.288 50.917 58.782 1.331 2.860 -4.291 N11 744 11 744 C12 C12 C 0 1 N N N 38.863 51.260 61.242 3.345 5.223 -4.612 C12 744 12 744 N13 N13 N 0 1 N N N 37.639 50.723 61.935 3.246 6.601 -4.473 N13 744 13 744 O14 O14 O 0 1 N N N 39.299 52.380 61.263 4.196 4.474 -4.143 O14 744 14 744 O15 O15 O 0 1 N N N 39.732 50.891 56.990 2.625 1.138 -5.236 O15 744 15 744 C15 C15 C 0 1 Y N N 36.751 51.110 62.366 4.114 7.459 -3.757 C15 744 16 744 C20 C20 C 0 1 Y N N 35.458 50.479 62.400 3.627 8.623 -3.183 C20 744 17 744 C23 C23 C 0 1 N N N 35.245 49.121 61.788 2.189 9.014 -3.295 C23 744 18 744 C19 C19 C 0 1 Y N N 34.338 51.161 63.035 4.498 9.456 -2.481 C19 744 19 744 C18 C18 C 0 1 Y N N 34.522 52.479 63.634 5.846 9.115 -2.362 C18 744 20 744 C17 C17 C 0 1 Y N N 35.817 53.112 63.606 6.322 7.940 -2.945 C17 744 21 744 CL1 CL1 CL 0 0 N N N 36.088 54.698 64.325 7.984 7.520 -2.797 CL1 744 22 744 C16 C16 C 0 1 Y N N 36.904 52.437 62.984 5.450 7.107 -3.647 C16 744 23 744 HN13 HN13 H 0 0 N N N 37.673 49.726 62.009 2.463 7.060 -4.934 HN13 744 24 744 H9 H9 H 0 1 N N N 39.259 49.213 60.788 1.931 5.458 -6.173 H9 744 25 744 H101 1H10 H 0 0 N N N 41.671 49.731 60.716 1.026 4.811 -3.614 H101 744 26 744 H102 2H10 H 0 0 N N N 41.328 51.392 61.054 0.104 4.322 -5.070 H102 744 27 744 H81 1H8 H 0 1 N N N 38.235 51.092 59.043 3.754 3.347 -6.292 H81 744 28 744 H82 2H8 H 0 1 N N N 38.693 49.346 58.744 2.151 3.232 -7.083 H82 744 29 744 H3 H3 H 0 1 N N N 41.416 52.553 57.302 0.916 1.084 -3.338 H3 744 30 744 H41 1H4 H 0 1 N N N 41.453 53.618 60.047 0.775 3.761 -1.841 H41 744 31 744 H42 2H4 H 0 1 N N N 40.159 53.699 58.854 2.032 2.543 -1.687 H42 744 32 744 H4 H4 H 0 1 N N N 41.471 55.629 57.736 0.390 2.448 0.194 H4 744 33 744 H5 H5 H 0 1 N N N 41.482 55.616 57.747 0.451 0.938 -0.711 H5 744 34 744 H7 H7 H 0 1 N N N 44.236 55.659 58.420 -1.889 1.522 -0.265 H7 744 35 744 H6 H6 H 0 1 N N N 44.227 55.642 58.414 -1.666 3.129 -0.953 H6 744 36 744 H8 H8 H 0 1 N N N 45.314 53.169 57.887 -1.526 0.466 -2.449 H8 744 37 744 H1 H1 H 0 1 N N N 45.293 53.172 57.885 -2.784 1.692 -2.595 H1 744 38 744 H2 H2 H 0 1 N N N 43.754 51.223 58.896 -1.155 1.784 -4.487 H2 744 39 744 H10 H10 H 0 1 N N N 43.751 51.194 58.884 -1.207 3.290 -3.581 H10 744 40 744 H19 H19 H 0 1 N N N 33.367 50.689 63.063 4.137 10.373 -2.023 H19 744 41 744 H18 H18 H 0 1 N N N 33.687 52.981 64.099 6.513 9.773 -1.812 H18 744 42 744 H16 H16 H 0 1 N N N 37.873 52.914 62.965 5.820 6.190 -4.102 H16 744 43 744 H231 1H23 H 0 0 N N N 35.193 49.216 60.693 1.580 8.144 -3.563 H231 744 44 744 H232 2H23 H 0 0 N N N 36.082 48.461 62.059 1.816 9.424 -2.349 H232 744 45 744 H233 3H23 H 0 0 N N N 34.304 48.693 62.164 2.048 9.789 -4.058 H233 744 46 # 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 744 C1 C6 SING N N 1 744 C1 H8 SING N N 2 744 C1 H1 SING N N 3 744 C1 C2 SING N N 4 744 C2 C3 SING N N 5 744 C2 H2 SING N N 6 744 C2 H10 SING N N 7 744 C3 N11 SING N N 8 744 C3 H3 SING N N 9 744 C3 C4 SING N N 10 744 C4 H41 SING N N 11 744 C4 H42 SING N N 12 744 C4 C5 SING N N 13 744 C5 H4 SING N N 14 744 C5 H5 SING N N 15 744 C5 C6 SING N N 16 744 C6 H7 SING N N 17 744 C6 H6 SING N N 18 744 C7 N11 SING N N 19 744 C7 O15 DOUB N N 20 744 C7 C8 SING N N 21 744 C8 C9 SING N N 22 744 C8 H81 SING N N 23 744 C8 H82 SING N N 24 744 C9 C12 SING N N 25 744 C9 H9 SING N N 26 744 C9 C10 SING N N 27 744 C10 H101 SING N N 28 744 C10 H102 SING N N 29 744 C10 N11 SING N N 30 744 C12 N13 SING N N 31 744 C12 O14 DOUB N N 32 744 N13 HN13 SING N N 33 744 N13 C15 SING N N 34 744 C15 C20 DOUB Y N 35 744 C15 C16 SING Y N 36 744 C20 C19 SING Y N 37 744 C20 C23 SING N N 38 744 C23 H231 SING N N 39 744 C23 H232 SING N N 40 744 C23 H233 SING N N 41 744 C19 H19 SING N N 42 744 C19 C18 DOUB Y N 43 744 C18 H18 SING N N 44 744 C18 C17 SING Y N 45 744 C17 CL1 SING N N 46 744 C17 C16 DOUB Y N 47 744 C16 H16 SING N N 48 # 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 744 SMILES ACDLabs 10.04 "Clc1cc(c(cc1)C)NC(=O)C3CC(=O)N(C2CCCCC2)C3" 744 SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(Cl)cc1NC(=O)[C@@H]2CN(C3CCCCC3)C(=O)C2" 744 SMILES CACTVS 3.341 "Cc1ccc(Cl)cc1NC(=O)[CH]2CN(C3CCCCC3)C(=O)C2" 744 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1NC(=O)[C@H]2CC(=O)N(C2)C3CCCCC3)Cl" 744 SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1NC(=O)C2CC(=O)N(C2)C3CCCCC3)Cl" 744 InChI InChI 1.03 "InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1" 744 InChIKey InChI 1.03 RJWMDETWDDESBP-ZDUSSCGKSA-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 744 "SYSTEMATIC NAME" ACDLabs 10.04 "(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide" 744 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3S)-N-(5-chloro-2-methyl-phenyl)-1-cyclohexyl-5-oxo-pyrrolidine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 744 "Create component" 2006-06-15 RCSB 744 "Modify descriptor" 2011-06-04 RCSB #