data_D4W # _chem_comp.id D4W _chem_comp.name "4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-21 _chem_comp.pdbx_modified_date 2019-01-25 _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 286.713 _chem_comp.one_letter_code ? _chem_comp.three_letter_code D4W _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 6FCJ _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 D4W C1 C1 C 0 1 Y N N 64.908 34.686 23.245 0.211 1.413 -0.032 C1 D4W 1 D4W C3 C2 C 0 1 Y N N 64.807 33.830 24.459 1.399 0.552 -0.215 C3 D4W 2 D4W N6 N1 N 0 1 Y N N 65.520 36.318 21.827 -1.867 2.132 0.362 N6 D4W 3 D4W C7 C3 C 0 1 Y N N 65.971 33.237 24.981 1.320 -0.589 -1.013 C7 D4W 4 D4W C8 C4 C 0 1 Y N N 63.584 33.664 25.153 2.609 0.882 0.409 C8 D4W 5 D4W C9 C5 C 0 1 Y N N 64.565 35.632 21.246 -1.137 3.188 0.102 C9 D4W 6 D4W C10 C6 C 0 1 Y N N 67.994 35.692 24.030 -0.717 -1.150 1.347 C10 D4W 7 D4W C11 C7 C 0 1 Y N N 66.322 37.095 25.065 -2.590 -0.821 -0.125 C11 D4W 8 D4W C12 C8 C 0 1 Y N N 65.941 32.520 26.163 2.430 -1.390 -1.181 C12 D4W 9 D4W C13 C9 C 0 1 Y N N 63.552 32.905 26.321 3.716 0.071 0.234 C13 D4W 10 D4W C14 C10 C 0 1 Y N N 68.901 36.063 25.017 -1.118 -2.455 1.558 C14 D4W 11 D4W C15 C11 C 0 1 Y N N 67.242 37.489 26.031 -2.985 -2.127 0.091 C15 D4W 12 D4W C16 C12 C 0 1 Y N N 64.729 32.347 26.826 3.627 -1.065 -0.557 C16 D4W 13 D4W N2 N2 N 0 1 Y N N 65.757 35.761 23.093 -1.049 0.997 0.288 N2 D4W 14 D4W C4 C13 C 0 1 Y N N 64.161 34.601 22.100 0.172 2.775 -0.147 C4 D4W 15 D4W C5 C14 C 0 1 Y N N 66.696 36.209 24.043 -1.453 -0.328 0.504 C5 D4W 16 D4W C17 C15 C 0 1 Y N N 68.531 36.968 26.008 -2.249 -2.943 0.931 C17 D4W 17 D4W CL1 CL1 CL 0 0 N N N 64.722 37.755 25.119 -3.513 0.203 -1.180 CL1 D4W 18 D4W O19 O1 O 0 1 N N N 62.426 34.203 24.698 2.694 1.995 1.184 O19 D4W 19 D4W O20 O2 O 0 1 N N N 64.705 31.624 27.969 4.716 -1.859 -0.726 O20 D4W 20 D4W H1 H1 H 0 1 N N N 66.905 33.344 24.449 0.391 -0.845 -1.500 H1 D4W 21 D4W H2 H2 H 0 1 N N N 64.157 35.831 20.266 -1.490 4.208 0.084 H2 D4W 22 D4W H3 H3 H 0 1 N N N 68.293 35.004 23.253 0.164 -0.768 1.840 H3 D4W 23 D4W H4 H4 H 0 1 N N N 66.849 32.098 26.568 2.368 -2.273 -1.800 H4 D4W 24 D4W H5 H5 H 0 1 N N N 62.616 32.748 26.837 4.651 0.323 0.714 H5 D4W 25 D4W H6 H6 H 0 1 N N N 69.898 35.647 25.015 -0.546 -3.095 2.213 H6 D4W 26 D4W H7 H7 H 0 1 N N N 66.956 38.196 26.795 -3.868 -2.512 -0.397 H7 D4W 27 D4W H8 H8 H 0 1 N N N 63.396 33.868 21.893 1.006 3.417 -0.391 H8 D4W 28 D4W H9 H9 H 0 1 N N N 69.246 37.266 26.760 -2.560 -3.964 1.099 H9 D4W 29 D4W H10 H10 H 0 1 N N N 61.719 33.985 25.294 2.484 1.843 2.115 H10 D4W 30 D4W H11 H11 H 0 1 N N N 63.817 31.592 28.306 5.270 -1.613 -1.480 H11 D4W 31 # 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 D4W C9 N6 DOUB Y N 1 D4W C9 C4 SING Y N 2 D4W N6 N2 SING Y N 3 D4W C4 C1 DOUB Y N 4 D4W N2 C1 SING Y N 5 D4W N2 C5 SING N N 6 D4W C1 C3 SING N N 7 D4W C10 C5 DOUB Y N 8 D4W C10 C14 SING Y N 9 D4W C5 C11 SING Y N 10 D4W C3 C7 DOUB Y N 11 D4W C3 C8 SING Y N 12 D4W O19 C8 SING N N 13 D4W C7 C12 SING Y N 14 D4W C14 C17 DOUB Y N 15 D4W C11 CL1 SING N N 16 D4W C11 C15 DOUB Y N 17 D4W C8 C13 DOUB Y N 18 D4W C17 C15 SING Y N 19 D4W C12 C16 DOUB Y N 20 D4W C13 C16 SING Y N 21 D4W C16 O20 SING N N 22 D4W C7 H1 SING N N 23 D4W C9 H2 SING N N 24 D4W C10 H3 SING N N 25 D4W C12 H4 SING N N 26 D4W C13 H5 SING N N 27 D4W C14 H6 SING N N 28 D4W C15 H7 SING N N 29 D4W C4 H8 SING N N 30 D4W C17 H9 SING N N 31 D4W O19 H10 SING N N 32 D4W O20 H11 SING N N 33 # 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 D4W InChI InChI 1.03 "InChI=1S/C15H11ClN2O2/c16-12-3-1-2-4-14(12)18-13(7-8-17-18)11-6-5-10(19)9-15(11)20/h1-9,19-20H" D4W InChIKey InChI 1.03 NXZPXDLYOVGQMR-UHFFFAOYSA-N D4W SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl" D4W SMILES CACTVS 3.385 "Oc1ccc(c(O)c1)c2ccnn2c3ccccc3Cl" D4W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(ccn2)c3ccc(cc3O)O)Cl" D4W SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)n2c(ccn2)c3ccc(cc3O)O)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 D4W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[2-(2-chlorophenyl)pyrazol-3-yl]benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site D4W "Create component" 2017-12-21 EBI D4W "Initial release" 2019-01-30 RCSB #