data_KWV # _chem_comp.id KWV _chem_comp.name "~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 Cl2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-22 _chem_comp.pdbx_modified_date 2019-03-08 _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 272.131 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KWV _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 6NPU _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 KWV C5 C1 C 0 1 N N N 12.241 6.968 -34.994 3.198 -0.848 0.000 C5 KWV 1 KWV C8 C2 C 0 1 N N N 14.192 8.346 -34.885 1.236 -2.239 -0.005 C8 KWV 2 KWV C10 C3 C 0 1 Y N N 15.673 6.551 -34.025 -0.320 -0.219 -0.012 C10 KWV 3 KWV C13 C4 C 0 1 Y N N 17.896 5.484 -32.815 -2.841 0.926 -0.004 C13 KWV 4 KWV C15 C5 C 0 1 Y N N 16.729 4.741 -32.856 -2.708 -0.453 0.001 C15 KWV 5 KWV C17 C6 C 0 1 Y N N 15.602 5.281 -33.460 -1.451 -1.027 -0.003 C17 KWV 6 KWV C1 C7 C 0 1 N N N 8.336 6.732 -34.464 6.193 1.419 0.009 C1 KWV 7 KWV C11 C8 C 0 1 Y N N 16.830 7.297 -33.976 -0.458 1.164 -0.016 C11 KWV 8 KWV C12 C9 C 0 1 Y N N 17.961 6.755 -33.364 -1.717 1.732 -0.012 C12 KWV 9 KWV C2 C10 C 0 1 N N N 9.705 7.225 -34.931 4.768 0.928 0.007 C2 KWV 10 KWV C9 C11 C 0 1 N N N 12.655 8.461 -34.808 2.777 -2.300 -0.005 C9 KWV 11 KWV N4 N1 N 0 1 N N N 10.895 6.529 -34.516 4.512 -0.395 0.002 N4 KWV 12 KWV N6 N2 N 0 1 N N N 13.118 6.323 -34.288 2.157 -0.098 -0.003 N6 KWV 13 KWV N7 N3 N 0 1 N N N 14.488 7.065 -34.633 0.950 -0.795 -0.010 N7 KWV 14 KWV O3 O1 O 0 1 N N N 9.819 8.176 -35.633 3.852 1.723 0.010 O3 KWV 15 KWV CL14 CL1 CL 0 0 N N N 19.327 4.779 -32.040 -4.422 1.644 0.002 CL14 KWV 16 KWV CL16 CL2 CL 0 0 N N N 16.697 3.094 -32.148 -4.122 -1.461 0.012 CL16 KWV 17 KWV H2 H2 H 0 1 N N N 14.545 8.628 -35.888 0.833 -2.707 -0.904 H2 KWV 18 KWV H3 H3 H 0 1 N N N 14.661 9.000 -34.134 0.833 -2.714 0.889 H3 KWV 19 KWV H4 H4 H 0 1 N N N 14.679 4.721 -33.491 -1.348 -2.102 -0.000 H4 KWV 20 KWV H5 H5 H 0 1 N N N 7.551 7.383 -34.877 6.536 1.541 -1.018 H5 KWV 21 KWV H6 H6 H 0 1 N N N 8.179 5.701 -34.814 6.246 2.377 0.527 H6 KWV 22 KWV H7 H7 H 0 1 N N N 8.293 6.757 -33.365 6.826 0.694 0.521 H7 KWV 23 KWV H8 H8 H 0 1 N N N 16.861 8.288 -34.405 0.419 1.794 -0.022 H8 KWV 24 KWV H9 H9 H 0 1 N N N 18.879 7.321 -33.319 -1.823 2.807 -0.016 H9 KWV 25 KWV H10 H10 H 0 1 N N N 12.256 9.095 -35.613 3.139 -2.800 -0.903 H10 KWV 26 KWV H11 H11 H 0 1 N N N 12.327 8.854 -33.834 3.139 -2.807 0.889 H11 KWV 27 KWV H12 H12 H 0 1 N N N 10.820 5.744 -33.902 5.244 -1.031 -0.000 H12 KWV 28 # # 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 KWV O3 C2 DOUB N N 1 KWV C5 C9 SING N N 2 KWV C5 N4 SING N N 3 KWV C5 N6 DOUB N N 4 KWV C2 N4 SING N N 5 KWV C2 C1 SING N N 6 KWV C8 C9 SING N N 7 KWV C8 N7 SING N N 8 KWV N7 N6 SING N N 9 KWV N7 C10 SING N N 10 KWV C10 C11 DOUB Y N 11 KWV C10 C17 SING Y N 12 KWV C11 C12 SING Y N 13 KWV C17 C15 DOUB Y N 14 KWV C12 C13 DOUB Y N 15 KWV C15 C13 SING Y N 16 KWV C15 CL16 SING N N 17 KWV C13 CL14 SING N N 18 KWV C8 H2 SING N N 19 KWV C8 H3 SING N N 20 KWV C17 H4 SING N N 21 KWV C1 H5 SING N N 22 KWV C1 H6 SING N N 23 KWV C1 H7 SING N N 24 KWV C11 H8 SING N N 25 KWV C12 H9 SING N N 26 KWV C9 H10 SING N N 27 KWV C9 H11 SING N N 28 KWV N4 H12 SING N N 29 # # 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 KWV InChI InChI 1.03 "InChI=1S/C11H11Cl2N3O/c1-7(17)14-11-4-5-16(15-11)8-2-3-9(12)10(13)6-8/h2-3,6H,4-5H2,1H3,(H,14,15,17)" KWV InChIKey InChI 1.03 CQPBYZABXGBFMI-UHFFFAOYSA-N KWV SMILES_CANONICAL CACTVS 3.385 "CC(=O)NC1=NN(CC1)c2ccc(Cl)c(Cl)c2" KWV SMILES CACTVS 3.385 "CC(=O)NC1=NN(CC1)c2ccc(Cl)c(Cl)c2" KWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1=NN(CC1)c2ccc(c(c2)Cl)Cl" KWV SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1=NN(CC1)c2ccc(c(c2)Cl)Cl" # _pdbx_chem_comp_identifier.comp_id KWV _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KWV "Create component" 2019-01-22 RCSB KWV "Modify value order" 2019-03-01 RCSB KWV "Initial release" 2019-03-13 RCSB ##