data_KDV # _chem_comp.id KDV _chem_comp.name quinoline-3-carbonitrile _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-27 _chem_comp.pdbx_modified_date 2019-03-22 _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 154.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KDV _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 6N69 _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 KDV C2 C1 C 0 1 N N N 16.106 -5.123 3.848 -3.146 -0.322 0.002 C2 KDV 1 KDV C3 C2 C 0 1 Y N N 14.785 -4.547 3.830 -1.754 0.013 0.001 C3 KDV 2 KDV C6 C3 C 0 1 Y N N 12.258 -3.458 3.898 0.887 0.773 0.001 C6 KDV 3 KDV C7 C4 C 0 1 Y N N 10.959 -2.900 3.939 2.240 1.153 0.000 C7 KDV 4 KDV C8 C5 C 0 1 Y N N 10.342 -2.476 2.784 3.211 0.199 0.002 C8 KDV 5 KDV C10 C6 C 0 1 Y N N 12.257 -3.132 1.486 1.589 -1.565 -0.005 C10 KDV 6 KDV C11 C7 C 0 1 Y N N 12.920 -3.578 2.654 0.560 -0.607 -0.002 C11 KDV 7 KDV C12 C8 C 0 1 Y N N 14.206 -4.134 2.634 -0.791 -0.991 -0.002 C12 KDV 8 KDV N1 N1 N 0 1 N N N 17.155 -5.580 3.848 -4.251 -0.588 0.002 N1 KDV 9 KDV C4 C9 C 0 1 Y N N 14.068 -4.396 5.015 -1.349 1.359 -0.001 C4 KDV 10 KDV N5 N2 N 0 1 Y N N 12.842 -3.870 5.069 -0.084 1.693 -0.002 N5 KDV 11 KDV C9 C10 C 0 1 Y N N 10.989 -2.591 1.560 2.888 -1.157 0.005 C9 KDV 12 KDV H14 H1 H 0 1 N N N 10.447 -2.806 4.885 2.508 2.199 -0.002 H14 KDV 13 KDV H15 H2 H 0 1 N N N 9.350 -2.052 2.829 4.249 0.498 0.002 H15 KDV 14 KDV H17 H3 H 0 1 N N N 12.748 -3.216 0.528 1.351 -2.618 -0.002 H17 KDV 15 KDV H18 H4 H 0 1 N N N 14.741 -4.241 1.702 -1.074 -2.033 -0.004 H18 KDV 16 KDV H13 H5 H 0 1 N N N 14.527 -4.721 5.937 -2.099 2.136 -0.003 H13 KDV 17 KDV H16 H6 H 0 1 N N N 10.496 -2.255 0.660 3.678 -1.893 0.002 H16 KDV 18 # # 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 KDV C10 C9 DOUB Y N 1 KDV C10 C11 SING Y N 2 KDV C9 C8 SING Y N 3 KDV C12 C11 DOUB Y N 4 KDV C12 C3 SING Y N 5 KDV C11 C6 SING Y N 6 KDV C8 C7 DOUB Y N 7 KDV C3 C2 SING N N 8 KDV C3 C4 DOUB Y N 9 KDV N1 C2 TRIP N N 10 KDV C6 C7 SING Y N 11 KDV C6 N5 DOUB Y N 12 KDV C4 N5 SING Y N 13 KDV C7 H14 SING N N 14 KDV C8 H15 SING N N 15 KDV C10 H17 SING N N 16 KDV C12 H18 SING N N 17 KDV C4 H13 SING N N 18 KDV C9 H16 SING N N 19 # # 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 KDV SMILES ACDLabs 12.01 "C(c2cnc1ccccc1c2)#N" KDV InChI InChI 1.03 "InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H" KDV InChIKey InChI 1.03 QZZYYBQGTSGDPP-UHFFFAOYSA-N KDV SMILES_CANONICAL CACTVS 3.385 "N#Cc1cnc2ccccc2c1" KDV SMILES CACTVS 3.385 "N#Cc1cnc2ccccc2c1" KDV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)C#N" KDV SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cc(cn2)C#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 KDV "SYSTEMATIC NAME" ACDLabs 12.01 quinoline-3-carbonitrile KDV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 quinoline-3-carbonitrile # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KDV "Create component" 2018-11-27 RCSB KDV "Initial release" 2019-03-27 RCSB ##