data_58G # _chem_comp.id 58G _chem_comp.name "6-{[(1R,3S)-3-phenylcyclopentyl]amino}pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-20 _chem_comp.pdbx_modified_date 2016-08-24 _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 281.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 58G _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 5D9F _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 58G C17 C1 C 0 1 Y N N -18.244 45.316 -12.721 6.685 0.930 -0.106 C17 58G 1 58G C16 C2 C 0 1 Y N N -17.314 44.652 -11.965 5.578 1.613 0.362 C16 58G 2 58G C18 C3 C 0 1 Y N N -19.112 44.619 -13.526 6.551 -0.364 -0.573 C18 58G 3 58G C5 C4 C 0 1 Y N N -19.887 42.328 -7.089 -3.684 -1.044 -0.184 C5 58G 4 58G C15 C5 C 0 1 Y N N -17.252 43.282 -12.019 4.339 1.001 0.368 C15 58G 5 58G C19 C6 C 0 1 Y N N -19.046 43.249 -13.572 5.311 -0.975 -0.573 C19 58G 6 58G C6 C7 C 0 1 Y N N -18.828 41.973 -7.883 -2.327 -0.862 -0.207 C6 58G 7 58G C21 C8 C 0 1 Y N N -21.181 40.805 -8.344 -3.921 1.347 0.025 C21 58G 8 58G C4 C9 C 0 1 Y N N -21.090 41.726 -7.332 -4.509 0.085 -0.068 C4 58G 9 58G C14 C10 C 0 1 Y N N -18.115 42.581 -12.818 4.207 -0.296 -0.093 C14 58G 10 58G C7 C11 C 0 1 Y N N -18.988 41.043 -8.883 -1.809 0.428 -0.110 C7 58G 11 58G C2 C12 C 0 1 N N N -22.255 42.077 -6.514 -5.977 -0.060 -0.045 C2 58G 12 58G C11 C13 C 0 1 N N N -16.642 40.707 -12.531 2.275 -1.026 1.342 C11 58G 13 58G C10 C14 C 0 1 N N N -16.730 39.700 -11.419 0.751 -1.131 1.130 C10 58G 14 58G C13 C15 C 0 1 N N N -18.935 40.578 -11.771 1.815 -0.092 -0.842 C13 58G 15 58G C12 C16 C 0 1 N N S -18.045 41.107 -12.862 2.855 -0.961 -0.093 C12 58G 16 58G C9 C17 C 0 1 N N R -18.063 39.894 -10.752 0.458 -0.537 -0.259 C9 58G 17 58G N20 N1 N 0 1 Y N N -20.158 40.451 -9.123 -2.610 1.478 0.004 N20 58G 18 58G N1 N2 N 0 1 N N N -22.090 43.225 -5.797 -6.760 1.032 0.066 N1 58G 19 58G N8 N3 N 0 1 N N N -17.837 40.764 -9.626 -0.437 0.616 -0.133 N8 58G 20 58G O3 O1 O 0 1 N N N -23.252 41.384 -6.515 -6.480 -1.163 -0.127 O3 58G 21 58G H1 H1 H 0 1 N N N -18.295 46.394 -12.684 7.653 1.408 -0.110 H1 58G 22 58G H2 H2 H 0 1 N N N -16.635 45.203 -11.331 5.682 2.626 0.723 H2 58G 23 58G H3 H3 H 0 1 N N N -19.843 45.147 -14.120 7.416 -0.899 -0.938 H3 58G 24 58G H4 H4 H 0 1 N N N -19.775 43.057 -6.300 -4.109 -2.034 -0.258 H4 58G 25 58G H5 H5 H 0 1 N N N -16.518 42.754 -11.428 3.475 1.535 0.734 H5 58G 26 58G H6 H6 H 0 1 N N N -19.727 42.697 -14.202 5.207 -1.986 -0.938 H6 58G 27 58G H7 H7 H 0 1 N N N -17.861 42.427 -7.722 -1.665 -1.710 -0.300 H7 58G 28 58G H8 H8 H 0 1 N N N -22.139 40.338 -8.521 -4.545 2.224 0.115 H8 58G 29 58G H9 H9 H 0 1 N N N -16.158 40.258 -13.411 2.522 -0.119 1.895 H9 58G 30 58G H10 H10 H 0 1 N N N -16.065 41.584 -12.203 2.649 -1.905 1.867 H10 58G 31 58G H11 H11 H 0 1 N N N -16.657 38.681 -11.826 0.440 -2.176 1.162 H11 58G 32 58G H12 H12 H 0 1 N N N -15.918 39.865 -10.695 0.227 -0.562 1.898 H12 58G 33 58G H13 H13 H 0 1 N N N -19.481 41.408 -11.299 1.987 0.966 -0.643 H13 58G 34 58G H14 H14 H 0 1 N N N -19.654 39.859 -12.191 1.852 -0.288 -1.914 H14 58G 35 58G H15 H15 H 0 1 N N N -18.349 40.718 -13.845 2.916 -1.958 -0.530 H15 58G 36 58G H16 H16 H 0 1 N N N -18.496 38.930 -10.447 0.006 -1.293 -0.901 H16 58G 37 58G H17 H17 H 0 1 N N N -22.828 43.559 -5.210 -6.359 1.912 0.132 H17 58G 38 58G H18 H18 H 0 1 N N N -21.231 43.733 -5.858 -7.725 0.936 0.081 H18 58G 39 58G H19 H19 H 0 1 N N N -17.170 40.329 -9.021 -0.069 1.511 -0.066 H19 58G 40 # 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 58G C19 C18 DOUB Y N 1 58G C19 C14 SING Y N 2 58G C18 C17 SING Y N 3 58G C12 C14 SING N N 4 58G C12 C11 SING N N 5 58G C12 C13 SING N N 6 58G C14 C15 DOUB Y N 7 58G C17 C16 DOUB Y N 8 58G C11 C10 SING N N 9 58G C15 C16 SING Y N 10 58G C13 C9 SING N N 11 58G C10 C9 SING N N 12 58G C9 N8 SING N N 13 58G N8 C7 SING N N 14 58G N20 C7 DOUB Y N 15 58G N20 C21 SING Y N 16 58G C7 C6 SING Y N 17 58G C21 C4 DOUB Y N 18 58G C6 C5 DOUB Y N 19 58G C4 C5 SING Y N 20 58G C4 C2 SING N N 21 58G O3 C2 DOUB N N 22 58G C2 N1 SING N N 23 58G C17 H1 SING N N 24 58G C16 H2 SING N N 25 58G C18 H3 SING N N 26 58G C5 H4 SING N N 27 58G C15 H5 SING N N 28 58G C19 H6 SING N N 29 58G C6 H7 SING N N 30 58G C21 H8 SING N N 31 58G C11 H9 SING N N 32 58G C11 H10 SING N N 33 58G C10 H11 SING N N 34 58G C10 H12 SING N N 35 58G C13 H13 SING N N 36 58G C13 H14 SING N N 37 58G C12 H15 SING N N 38 58G C9 H16 SING N N 39 58G N1 H17 SING N N 40 58G N1 H18 SING N N 41 58G N8 H19 SING N N 42 # 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 58G SMILES ACDLabs 12.01 "c1ccc(cc1)C2CCC(C2)Nc3ccc(cn3)C(N)=O" 58G InChI InChI 1.03 "InChI=1S/C17H19N3O/c18-17(21)14-7-9-16(19-11-14)20-15-8-6-13(10-15)12-4-2-1-3-5-12/h1-5,7,9,11,13,15H,6,8,10H2,(H2,18,21)(H,19,20)/t13-,15+/m0/s1" 58G InChIKey InChI 1.03 JBSAILAEEJVXKB-DZGCQCFKSA-N 58G SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(N[C@@H]2CC[C@@H](C2)c3ccccc3)nc1" 58G SMILES CACTVS 3.385 "NC(=O)c1ccc(N[CH]2CC[CH](C2)c3ccccc3)nc1" 58G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)[C@H]2CC[C@H](C2)Nc3ccc(cn3)C(=O)N" 58G SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C2CCC(C2)Nc3ccc(cn3)C(=O)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 58G "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[(1R,3S)-3-phenylcyclopentyl]amino}pyridine-3-carboxamide" 58G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[(1R,3S)-3-phenylcyclopentyl]amino]pyridine-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 58G "Create component" 2015-08-20 RCSB 58G "Initial release" 2016-08-31 RCSB #