data_NYK # _chem_comp.id NYK _chem_comp.name "[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-11 _chem_comp.pdbx_modified_date 2016-03-18 _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 172.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NYK _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 5FYZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 NYK C01 C01 C 0 1 N N N 86.288 65.942 13.592 -1.499 -1.168 -0.513 C01 NYK 1 NYK C02 C02 C 0 1 N N N 85.086 66.191 12.722 -2.944 -1.019 -0.276 C02 NYK 2 NYK N03 N03 N 0 1 N N N 84.168 66.362 12.082 -4.060 -0.905 -0.092 N03 NYK 3 NYK C04 C04 C 0 1 N N S 86.258 64.611 14.311 -0.727 -0.291 0.475 C04 NYK 4 NYK C05 C05 C 0 1 N N N 87.505 64.531 15.074 -0.986 1.174 0.199 C05 NYK 5 NYK N06 N06 N 0 1 N N N 88.220 63.366 14.673 0.195 1.733 -0.112 N06 NYK 6 NYK C07 C07 C 0 1 Y N N 87.436 62.688 13.617 1.241 0.810 -0.080 C07 NYK 7 NYK C08 C08 C 0 1 Y N N 87.706 61.508 12.896 2.602 0.966 -0.333 C08 NYK 8 NYK C09 C09 C 0 1 Y N N 86.785 61.057 11.947 3.454 -0.115 -0.235 C09 NYK 9 NYK C10 C10 C 0 1 Y N N 85.601 61.788 11.712 2.965 -1.360 0.114 C10 NYK 10 NYK C11 C11 C 0 1 Y N N 85.335 62.969 12.422 1.613 -1.523 0.366 C11 NYK 11 NYK C12 C12 C 0 1 Y N N 86.256 63.430 13.386 0.762 -0.446 0.269 C12 NYK 12 NYK O13 O13 O 0 1 N N N 87.846 65.325 15.918 -2.059 1.738 0.249 O13 NYK 13 NYK H01 H01 H 0 1 N N N 87.187 65.974 12.959 -1.213 -2.210 -0.375 H01 NYK 14 NYK H01A H01A H 0 0 N N N 86.342 66.742 14.345 -1.265 -0.859 -1.532 H01A NYK 15 NYK H04 H04 H 0 1 N N N 85.388 64.567 14.983 -1.001 -0.541 1.500 H04 NYK 16 NYK HN06 HN06 H 0 0 N N N 89.098 63.060 15.041 0.308 2.671 -0.334 HN06 NYK 17 NYK H08 H08 H 0 1 N N N 88.617 60.957 13.075 2.992 1.936 -0.606 H08 NYK 18 NYK H09 H09 H 0 1 N N N 86.979 60.150 11.394 4.508 0.012 -0.432 H09 NYK 19 NYK H10 H10 H 0 1 N N N 84.892 61.435 10.978 3.635 -2.204 0.189 H10 NYK 20 NYK H11 H11 H 0 1 N N N 84.428 63.523 12.231 1.228 -2.495 0.639 H11 NYK 21 # 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 NYK C01 C02 SING N N 1 NYK C01 C04 SING N N 2 NYK C02 N03 TRIP N N 3 NYK C04 C05 SING N N 4 NYK C04 C12 SING N N 5 NYK C05 N06 SING N N 6 NYK C05 O13 DOUB N N 7 NYK N06 C07 SING N N 8 NYK C07 C08 DOUB Y N 9 NYK C07 C12 SING Y N 10 NYK C08 C09 SING Y N 11 NYK C09 C10 DOUB Y N 12 NYK C10 C11 SING Y N 13 NYK C11 C12 DOUB Y N 14 NYK C01 H01 SING N N 15 NYK C01 H01A SING N N 16 NYK C04 H04 SING N N 17 NYK N06 HN06 SING N N 18 NYK C08 H08 SING N N 19 NYK C09 H09 SING N N 20 NYK C10 H10 SING N N 21 NYK C11 H11 SING N N 22 # 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 NYK SMILES ACDLabs 12.01 "C(C#N)C1C(Nc2ccccc12)=O" NYK InChI InChI 1.03 "InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1" NYK InChIKey InChI 1.03 HGYKSFCCBATMSI-QMMMGPOBSA-N NYK SMILES_CANONICAL CACTVS 3.385 "O=C1Nc2ccccc2[C@@H]1CC#N" NYK SMILES CACTVS 3.385 "O=C1Nc2ccccc2[CH]1CC#N" NYK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[C@@H](C(=O)N2)CC#N" NYK SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(C(=O)N2)CC#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 NYK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(3S)-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NYK "Create component" 2016-03-11 EBI NYK "Initial release" 2016-03-23 RCSB #