data_1WC # _chem_comp.id 1WC _chem_comp.name "4-(2-chlorophenyl)-5-methyl-1H-pyrazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H9 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-24 _chem_comp.pdbx_modified_date 2014-03-28 _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 192.645 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WC _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 4OYO _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 1WC C1 C1 C 0 1 N N N 15.497 32.710 -1.060 -1.426 0.925 -1.891 C1 1WC 1 1WC C2 C2 C 0 1 Y N N 16.553 32.482 -2.086 -1.808 0.078 -0.705 C2 1WC 2 1WC C6 C3 C 0 1 Y N N 17.898 31.839 -3.723 -1.722 -1.248 1.095 C6 1WC 3 1WC C7 C4 C 0 1 Y N N 16.688 31.520 -3.075 -0.949 -0.583 0.124 C7 1WC 4 1WC C8 C5 C 0 1 Y N N 15.789 30.393 -3.423 0.532 -0.598 0.021 C8 1WC 5 1WC C10 C6 C 0 1 Y N N 13.542 29.630 -3.871 2.579 -1.796 -0.353 C10 1WC 6 1WC C11 C7 C 0 1 Y N N 14.011 28.351 -4.093 3.294 -0.626 -0.172 C11 1WC 7 1WC C12 C8 C 0 1 Y N N 15.360 28.082 -3.987 2.636 0.557 0.110 C12 1WC 8 1WC C13 C9 C 0 1 Y N N 16.241 29.096 -3.659 1.258 0.577 0.208 C13 1WC 9 1WC N3 N1 N 0 1 Y N N 17.623 33.284 -2.178 -3.061 -0.161 -0.267 N3 1WC 10 1WC N5 N2 N 0 1 Y N N 18.466 32.908 -3.178 -2.981 -0.993 0.857 N5 1WC 11 1WC C9 C10 C 0 1 Y N N 14.419 30.647 -3.537 1.202 -1.787 -0.258 C9 1WC 12 1WC CL1 CL1 CL 0 0 N N N 17.927 28.711 -3.537 0.433 2.063 0.562 CL1 1WC 13 1WC H16 H1 H 0 1 N N N 15.750 32.157 -0.143 -1.384 0.302 -2.784 H16 1WC 14 1WC H17 H2 H 0 1 N N N 15.432 33.784 -0.833 -2.169 1.711 -2.030 H17 1WC 15 1WC H15 H3 H 0 1 N N N 14.529 32.357 -1.446 -0.449 1.375 -1.716 H15 1WC 16 1WC H18 H4 H 0 1 N N N 18.310 31.286 -4.554 -1.341 -1.863 1.897 H18 1WC 17 1WC H20 H5 H 0 1 N N N 12.486 29.838 -3.958 3.098 -2.717 -0.569 H20 1WC 18 1WC H21 H6 H 0 1 N N N 13.322 27.560 -4.350 4.372 -0.637 -0.247 H21 1WC 19 1WC H22 H7 H 0 1 N N N 15.727 27.081 -4.160 3.200 1.468 0.251 H22 1WC 20 1WC H4 H8 H 0 1 N N N 17.784 34.069 -1.580 -3.877 0.185 -0.662 H4 1WC 21 1WC H19 H9 H 0 1 N N N 14.042 31.644 -3.363 0.644 -2.701 -0.399 H19 1WC 22 # 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 1WC C11 C12 DOUB Y N 1 1WC C11 C10 SING Y N 2 1WC C12 C13 SING Y N 3 1WC C10 C9 DOUB Y N 4 1WC C6 N5 DOUB Y N 5 1WC C6 C7 SING Y N 6 1WC C13 CL1 SING N N 7 1WC C13 C8 DOUB Y N 8 1WC C9 C8 SING Y N 9 1WC C8 C7 SING N N 10 1WC N5 N3 SING Y N 11 1WC C7 C2 DOUB Y N 12 1WC N3 C2 SING Y N 13 1WC C2 C1 SING N N 14 1WC C1 H16 SING N N 15 1WC C1 H17 SING N N 16 1WC C1 H15 SING N N 17 1WC C6 H18 SING N N 18 1WC C10 H20 SING N N 19 1WC C11 H21 SING N N 20 1WC C12 H22 SING N N 21 1WC N3 H4 SING N N 22 1WC C9 H19 SING N N 23 # 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 1WC SMILES ACDLabs 12.01 "Clc1ccccc1c2c(nnc2)C" 1WC InChI InChI 1.03 "InChI=1S/C10H9ClN2/c1-7-9(6-12-13-7)8-4-2-3-5-10(8)11/h2-6H,1H3,(H,12,13)" 1WC InChIKey InChI 1.03 COMPGPWYKZNXNH-UHFFFAOYSA-N 1WC SMILES_CANONICAL CACTVS 3.370 "Cc1[nH]ncc1c2ccccc2Cl" 1WC SMILES CACTVS 3.370 "Cc1[nH]ncc1c2ccccc2Cl" 1WC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(cn[nH]1)c2ccccc2Cl" 1WC SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(cn[nH]1)c2ccccc2Cl" # 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 1WC "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2-chlorophenyl)-5-methyl-1H-pyrazole" 1WC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2-chlorophenyl)-5-methyl-1H-pyrazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1WC "Create component" 2014-02-24 RCSB 1WC "Modify atom id" 2014-02-26 RCSB 1WC "Initial release" 2014-04-02 RCSB #