data_JOY # _chem_comp.id JOY _chem_comp.name "4-[(1H-pyrazol-1-yl)methyl]benzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-12 _chem_comp.pdbx_modified_date 2018-10-05 _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 183.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JOY _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 5QFT _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 JOY C10 C1 C 0 1 Y N N -30.660 16.266 -11.973 3.940 0.397 0.982 C10 JOY 1 JOY N12 N1 N 0 1 Y N N -30.438 18.320 -12.999 2.325 1.107 -0.322 N12 JOY 2 JOY C13 C2 C 0 1 Y N N -28.758 20.526 -12.136 -0.734 0.215 -1.354 C13 JOY 3 JOY N01 N2 N 0 1 N N N -26.204 24.662 -13.050 -5.036 0.771 0.704 N01 JOY 4 JOY C02 C3 C 0 1 N N N -27.000 23.862 -12.735 -3.981 0.451 0.430 C02 JOY 5 JOY C03 C4 C 0 1 Y N N -27.970 22.887 -12.350 -2.651 0.047 0.083 C03 JOY 6 JOY C04 C5 C 0 1 Y N N -29.210 23.212 -11.761 -1.986 -0.910 0.852 C04 JOY 7 JOY C05 C6 C 0 1 Y N N -30.175 22.257 -11.378 -0.708 -1.298 0.510 C05 JOY 8 JOY C06 C7 C 0 1 Y N N -29.966 20.907 -11.558 -0.080 -0.734 -0.587 C06 JOY 9 JOY C07 C8 C 0 1 N N N -31.032 19.865 -11.133 1.321 -1.156 -0.949 C07 JOY 10 JOY N08 N3 N 0 1 Y N N -30.819 18.500 -11.700 2.283 -0.292 -0.261 N08 JOY 11 JOY C09 C9 C 0 1 Y N N -30.967 17.258 -11.032 3.281 -0.702 0.550 C09 JOY 12 JOY C11 C10 C 0 1 Y N N -30.336 16.967 -13.181 3.321 1.519 0.421 C11 JOY 13 JOY C14 C11 C 0 1 Y N N -27.790 21.486 -12.520 -2.014 0.608 -1.025 C14 JOY 14 JOY H101 H1 H 0 0 N N N -30.666 15.197 -11.820 4.791 0.407 1.647 H101 JOY 15 JOY H131 H2 H 0 0 N N N -28.555 19.477 -12.295 -0.238 0.651 -2.208 H131 JOY 16 JOY H041 H3 H 0 0 N N N -29.434 24.255 -11.593 -2.473 -1.348 1.711 H041 JOY 17 JOY H051 H4 H 0 0 N N N -31.100 22.592 -10.933 -0.192 -2.038 1.104 H051 JOY 18 JOY H072 H5 H 0 0 N N N -32.017 20.226 -11.464 1.479 -2.190 -0.645 H072 JOY 19 JOY H071 H6 H 0 0 N N N -31.020 19.788 -10.036 1.459 -1.069 -2.026 H071 JOY 20 JOY H091 H7 H 0 0 N N N -31.258 17.107 -10.003 3.511 -1.725 0.807 H091 JOY 21 JOY H111 H8 H 0 0 N N N -30.050 16.492 -14.108 3.611 2.547 0.577 H111 JOY 22 JOY H141 H9 H 0 0 N N N -26.869 21.137 -12.964 -2.523 1.349 -1.624 H141 JOY 23 # 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 JOY C11 N12 DOUB Y N 1 JOY C11 C10 SING Y N 2 JOY N01 C02 TRIP N N 3 JOY N12 N08 SING Y N 4 JOY C02 C03 SING N N 5 JOY C14 C03 DOUB Y N 6 JOY C14 C13 SING Y N 7 JOY C03 C04 SING Y N 8 JOY C13 C06 DOUB Y N 9 JOY C10 C09 DOUB Y N 10 JOY C04 C05 DOUB Y N 11 JOY N08 C07 SING N N 12 JOY N08 C09 SING Y N 13 JOY C06 C05 SING Y N 14 JOY C06 C07 SING N N 15 JOY C10 H101 SING N N 16 JOY C13 H131 SING N N 17 JOY C04 H041 SING N N 18 JOY C05 H051 SING N N 19 JOY C07 H072 SING N N 20 JOY C07 H071 SING N N 21 JOY C09 H091 SING N N 22 JOY C11 H111 SING N N 23 JOY C14 H141 SING N N 24 # 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 JOY SMILES ACDLabs 12.01 "c1cn(nc1)Cc2ccc(C#N)cc2" JOY InChI InChI 1.03 "InChI=1S/C11H9N3/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,9H2" JOY InChIKey InChI 1.03 FPZADNOIMZEBTC-UHFFFAOYSA-N JOY SMILES_CANONICAL CACTVS 3.385 "N#Cc1ccc(Cn2cccn2)cc1" JOY SMILES CACTVS 3.385 "N#Cc1ccc(Cn2cccn2)cc1" JOY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)Cc2ccc(cc2)C#N" JOY SMILES "OpenEye OEToolkits" 2.0.6 "c1cnn(c1)Cc2ccc(cc2)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 JOY "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1H-pyrazol-1-yl)methyl]benzonitrile" JOY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(pyrazol-1-ylmethyl)benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JOY "Create component" 2018-09-12 RCSB JOY "Initial release" 2018-10-10 RCSB #