data_1DZ # _chem_comp.id 1DZ _chem_comp.name "1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-30 _chem_comp.pdbx_modified_date 2013-12-06 _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 278.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1DZ _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 4LUO _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 1DZ C01 C01 C 0 1 Y N N 5.095 -12.867 -24.059 0.663 0.875 0.051 C01 1DZ 1 1DZ N02 N02 N 0 1 Y N N 4.527 -12.265 -23.013 0.493 -0.468 -0.136 N02 1DZ 2 1DZ N03 N03 N 0 1 Y N N 3.552 -13.009 -22.529 1.635 -1.054 -0.170 N03 1DZ 3 1DZ C04 C04 C 0 1 Y N N 3.442 -14.128 -23.236 2.608 -0.176 -0.014 C04 1DZ 4 1DZ C05 C05 C 0 1 Y N N 4.426 -14.101 -24.256 2.009 1.095 0.133 C05 1DZ 5 1DZ C06 C06 C 0 1 Y N N 6.226 -12.352 -24.885 -0.405 1.895 0.140 C06 1DZ 6 1DZ C07 C07 C 0 1 Y N N 4.893 -10.993 -22.478 -0.744 -1.110 -0.271 C07 1DZ 7 1DZ C08 C08 C 0 1 Y N N 6.153 -12.440 -26.266 -1.680 1.539 0.581 C08 1DZ 8 1DZ C09 C09 C 0 1 Y N N 7.196 -11.966 -27.047 -2.670 2.496 0.667 C09 1DZ 9 1DZ C10 C10 C 0 1 Y N N 8.313 -11.406 -26.447 -2.401 3.807 0.318 C10 1DZ 10 1DZ C11 C11 C 0 1 Y N N 8.385 -11.314 -25.066 -1.138 4.167 -0.120 C11 1DZ 11 1DZ C12 C12 C 0 1 Y N N 7.346 -11.794 -24.285 -0.140 3.220 -0.211 C12 1DZ 12 1DZ C13 C13 C 0 1 Y N N 5.328 -10.889 -21.169 -1.716 -0.579 -1.108 C13 1DZ 13 1DZ C14 C14 C 0 1 Y N N 5.679 -9.651 -20.661 -2.935 -1.215 -1.240 C14 1DZ 14 1DZ C15 C15 C 0 1 Y N N 5.586 -8.525 -21.463 -3.188 -2.380 -0.539 C15 1DZ 15 1DZ C16 C16 C 0 1 Y N N 5.149 -8.637 -22.771 -2.221 -2.912 0.295 C16 1DZ 16 1DZ C17 C17 C 0 1 Y N N 4.802 -9.875 -23.283 -0.999 -2.284 0.427 C17 1DZ 17 1DZ C18 C18 C 0 1 N N N 5.052 -7.433 -23.647 -2.501 -4.182 1.057 C18 1DZ 18 1DZ C19 C19 C 0 1 N N N 2.462 -15.214 -22.979 4.054 -0.468 0.005 C19 1DZ 19 1DZ O20 O20 O 0 1 N N N 2.470 -16.260 -23.681 4.854 0.434 0.158 O20 1DZ 20 1DZ O21 O21 O 0 1 N N N 1.643 -15.065 -22.041 4.488 -1.734 -0.148 O21 1DZ 21 1DZ H051 H051 H 0 0 N N N 4.621 -14.849 -25.010 2.509 2.041 0.280 H051 1DZ 22 1DZ H081 H081 H 0 0 N N N 5.284 -12.878 -26.734 -1.891 0.515 0.853 H081 1DZ 23 1DZ H091 H091 H 0 0 N N N 7.138 -12.033 -28.123 -3.657 2.221 1.008 H091 1DZ 24 1DZ H101 H101 H 0 0 N N N 9.127 -11.041 -27.056 -3.179 4.553 0.387 H101 1DZ 25 1DZ H111 H111 H 0 0 N N N 9.251 -10.868 -24.599 -0.934 5.193 -0.391 H111 1DZ 26 1DZ H121 H121 H 0 0 N N N 7.408 -11.734 -23.208 0.846 3.503 -0.548 H121 1DZ 27 1DZ H131 H131 H 0 0 N N N 5.393 -11.769 -20.547 -1.520 0.331 -1.656 H131 1DZ 28 1DZ H141 H141 H 0 0 N N N 6.025 -9.562 -19.642 -3.692 -0.802 -1.890 H141 1DZ 29 1DZ H151 H151 H 0 0 N N N 5.855 -7.557 -21.066 -4.142 -2.876 -0.644 H151 1DZ 30 1DZ H171 H171 H 0 0 N N N 4.463 -9.966 -24.304 -0.245 -2.700 1.079 H171 1DZ 31 1DZ H181 H181 H 0 0 N N N 4.050 -6.989 -23.551 -2.195 -5.040 0.457 H181 1DZ 32 1DZ H183 H183 H 0 0 N N N 5.810 -6.696 -23.343 -1.941 -4.175 1.992 H183 1DZ 33 1DZ H182 H182 H 0 0 N N N 5.224 -7.726 -24.693 -3.567 -4.250 1.271 H182 1DZ 34 1DZ H1 H1 H 0 1 N N N 1.087 -15.833 -21.981 5.444 -1.876 -0.129 H1 1DZ 35 # 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 1DZ C09 C10 DOUB Y N 1 1DZ C09 C08 SING Y N 2 1DZ C10 C11 SING Y N 3 1DZ C08 C06 DOUB Y N 4 1DZ C11 C12 DOUB Y N 5 1DZ C06 C12 SING Y N 6 1DZ C06 C01 SING N N 7 1DZ C05 C01 DOUB Y N 8 1DZ C05 C04 SING Y N 9 1DZ C01 N02 SING Y N 10 1DZ O20 C19 DOUB N N 11 1DZ C18 C16 SING N N 12 1DZ C17 C16 DOUB Y N 13 1DZ C17 C07 SING Y N 14 1DZ C04 C19 SING N N 15 1DZ C04 N03 DOUB Y N 16 1DZ N02 N03 SING Y N 17 1DZ N02 C07 SING N N 18 1DZ C19 O21 SING N N 19 1DZ C16 C15 SING Y N 20 1DZ C07 C13 DOUB Y N 21 1DZ C15 C14 DOUB Y N 22 1DZ C13 C14 SING Y N 23 1DZ C05 H051 SING N N 24 1DZ C08 H081 SING N N 25 1DZ C09 H091 SING N N 26 1DZ C10 H101 SING N N 27 1DZ C11 H111 SING N N 28 1DZ C12 H121 SING N N 29 1DZ C13 H131 SING N N 30 1DZ C14 H141 SING N N 31 1DZ C15 H151 SING N N 32 1DZ C17 H171 SING N N 33 1DZ C18 H181 SING N N 34 1DZ C18 H183 SING N N 35 1DZ C18 H182 SING N N 36 1DZ O21 H1 SING N N 37 # 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 1DZ SMILES ACDLabs 12.01 "O=C(O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3" 1DZ InChI InChI 1.03 "InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21)" 1DZ InChIKey InChI 1.03 XDKDJRWOHMIRGN-UHFFFAOYSA-N 1DZ SMILES_CANONICAL CACTVS 3.370 "Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O" 1DZ SMILES CACTVS 3.370 "Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O" 1DZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3" 1DZ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3" # 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 1DZ "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid" 1DZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(3-methylphenyl)-5-phenyl-pyrazole-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1DZ "Create component" 2013-07-30 RCSB 1DZ "Initial release" 2013-12-11 RCSB #