data_JKV # _chem_comp.id JKV _chem_comp.name "3-(4-chlorophenyl)-1H-pyrazol-5-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _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 193.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JKV _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 5QEV _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 JKV C10 C1 C 0 1 Y N N 26.897 -27.685 -8.350 -2.712 -0.064 0.001 C10 JKV 1 JKV C13 C2 C 0 1 Y N N 25.350 -29.395 -8.919 -0.562 -1.121 -0.003 C13 JKV 2 JKV N01 N1 N 0 1 N N N 24.084 -34.267 -10.618 4.878 -1.065 0.000 N01 JKV 3 JKV C02 C3 C 0 1 Y N N 25.046 -33.274 -10.300 3.694 -0.333 -0.000 C02 JKV 4 JKV C03 C4 C 0 1 Y N N 24.872 -32.049 -9.859 2.434 -0.846 0.001 C03 JKV 5 JKV C04 C5 C 0 1 Y N N 26.136 -31.531 -9.729 1.531 0.234 -0.000 C04 JKV 6 JKV N05 N2 N 0 1 Y N N 27.038 -32.423 -10.090 2.227 1.350 -0.003 N05 JKV 7 JKV N06 N3 N 0 1 Y N N 26.348 -33.442 -10.416 3.588 1.021 0.003 N06 JKV 8 JKV C07 C6 C 0 1 Y N N 26.402 -30.184 -9.254 0.050 0.130 0.000 C07 JKV 9 JKV C08 C7 C 0 1 Y N N 27.669 -29.742 -9.127 -0.731 1.283 -0.002 C08 JKV 10 JKV C09 C8 C 0 1 Y N N 27.928 -28.479 -8.702 -2.107 1.182 -0.001 C09 JKV 11 JKV CL11 CL1 CL 0 0 N N N 27.218 -26.255 -7.778 -4.443 -0.185 0.002 CL11 JKV 12 JKV C12 C9 C 0 1 Y N N 25.578 -28.107 -8.473 -1.939 -1.213 -0.002 C12 JKV 13 JKV H131 H1 H 0 0 N N N 24.341 -29.771 -9.000 0.039 -2.018 -0.006 H131 JKV 14 JKV H011 H2 H 0 0 N N N 23.166 -33.908 -10.449 4.849 -2.034 0.002 H011 JKV 15 JKV H012 H3 H 0 0 N N N 24.171 -34.519 -11.582 5.732 -0.605 -0.001 H012 JKV 16 JKV H031 H4 H 0 0 N N N 23.935 -31.556 -9.645 2.174 -1.894 0.003 H031 JKV 17 JKV H061 H5 H 0 0 N N N 26.759 -34.297 -10.733 4.326 1.651 0.006 H061 JKV 18 JKV H081 H6 H 0 0 N N N 28.490 -30.402 -9.367 -0.260 2.255 -0.003 H081 JKV 19 JKV H091 H7 H 0 0 N N N 28.944 -28.116 -8.647 -2.714 2.075 -0.003 H091 JKV 20 JKV H121 H8 H 0 0 N N N 24.757 -27.449 -8.228 -2.416 -2.182 -0.004 H121 JKV 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 JKV N01 C02 SING N N 1 JKV N06 C02 SING Y N 2 JKV N06 N05 SING Y N 3 JKV C02 C03 DOUB Y N 4 JKV N05 C04 DOUB Y N 5 JKV C03 C04 SING Y N 6 JKV C04 C07 SING N N 7 JKV C07 C08 DOUB Y N 8 JKV C07 C13 SING Y N 9 JKV C08 C09 SING Y N 10 JKV C13 C12 DOUB Y N 11 JKV C09 C10 DOUB Y N 12 JKV C12 C10 SING Y N 13 JKV C10 CL11 SING N N 14 JKV C13 H131 SING N N 15 JKV N01 H011 SING N N 16 JKV N01 H012 SING N N 17 JKV C03 H031 SING N N 18 JKV N06 H061 SING N N 19 JKV C08 H081 SING N N 20 JKV C09 H091 SING N N 21 JKV C12 H121 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 JKV SMILES ACDLabs 12.01 "c1(Cl)ccc(cc1)c2cc(N)nn2" JKV InChI InChI 1.03 "InChI=1S/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)" JKV InChIKey InChI 1.03 XQPBZIITFQHIDI-UHFFFAOYSA-N JKV SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc(Cl)cc2" JKV SMILES CACTVS 3.385 "Nc1[nH]nc(c1)c2ccc(Cl)cc2" JKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc([nH]n2)N)Cl" JKV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2cc([nH]n2)N)Cl" # 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 JKV "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-chlorophenyl)-1H-pyrazol-5-amine" JKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-chlorophenyl)-1~{H}-pyrazol-5-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JKV "Create component" 2018-09-11 RCSB JKV "Initial release" 2018-10-10 RCSB #