data_MZS # _chem_comp.id MZS _chem_comp.name "1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-03 _chem_comp.pdbx_modified_date 2015-08-14 _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 264.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MZS _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 4UCE _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 MZS F F F 0 1 N N N -15.853 14.612 -20.603 -4.888 1.413 -1.260 F MZS 1 MZS C2 C2 C 0 1 Y N N -17.144 14.554 -20.201 -3.818 0.987 -0.554 C2 MZS 2 MZS C1 C1 C 0 1 Y N N -17.738 15.704 -19.765 -3.093 1.882 0.214 C1 MZS 3 MZS C3 C3 C 0 1 Y N N -17.808 13.363 -20.292 -3.449 -0.347 -0.593 C3 MZS 4 MZS C4 C4 C 0 1 Y N N -19.152 13.339 -19.964 -2.355 -0.782 0.129 C4 MZS 5 MZS C5 C5 C 0 1 Y N N -19.801 14.484 -19.512 -1.628 0.113 0.891 C5 MZS 6 MZS C C C 0 1 Y N N -19.066 15.655 -19.393 -1.999 1.445 0.935 C MZS 7 MZS C6 C6 C 0 1 N N N -21.268 14.455 -19.150 -0.435 -0.362 1.679 C6 MZS 8 MZS N N N 0 1 Y N N -22.013 15.610 -19.665 0.770 -0.258 0.852 N MZS 9 MZS N1 N1 N 0 1 Y N N -21.935 16.794 -18.974 1.534 0.772 0.788 N1 MZS 10 MZS C9 C9 C 0 1 Y N N -22.778 17.615 -19.625 2.535 0.554 -0.044 C9 MZS 11 MZS C10 C10 C 0 1 N N N -23.179 19.004 -19.122 3.617 1.502 -0.377 C10 MZS 12 MZS O1 O1 O 0 1 N N N -23.405 19.858 -20.010 4.486 1.180 -1.162 O1 MZS 13 MZS O O O 0 1 N N N -23.296 19.184 -17.883 3.640 2.724 0.190 O MZS 14 MZS C8 C8 C 0 1 Y N N -23.349 16.988 -20.728 2.383 -0.751 -0.556 C8 MZS 15 MZS C7 C7 C 0 1 Y N N -22.870 15.700 -20.722 1.251 -1.246 0.037 C7 MZS 16 MZS C11 C11 C 0 1 N N N -23.328 14.569 -21.665 0.666 -2.580 -0.165 C11 MZS 17 MZS O2 O2 O 0 1 N N N -23.373 13.390 -21.234 -0.460 -2.929 0.489 O2 MZS 18 MZS O3 O3 O 0 1 N N N -23.677 14.925 -22.812 1.198 -3.368 -0.922 O3 MZS 19 MZS H1 H1 H 0 1 N N N -17.182 16.629 -19.713 -3.382 2.922 0.248 H1 MZS 20 MZS H3 H3 H 0 1 N N N -17.298 12.466 -20.611 -4.017 -1.047 -1.188 H3 MZS 21 MZS H H H 0 1 N N N -19.541 16.543 -19.003 -1.433 2.143 1.534 H MZS 22 MZS H4 H4 H 0 1 N N N -19.706 12.417 -20.060 -2.066 -1.823 0.099 H4 MZS 23 MZS H61C H61C H 0 0 N N N -21.713 13.539 -19.565 -0.318 0.255 2.570 H61C MZS 24 MZS H62C H62C H 0 0 N N N -21.357 14.442 -18.054 -0.585 -1.401 1.974 H62C MZS 25 MZS H8 H8 H 0 1 N N N -24.030 17.425 -21.443 3.025 -1.254 -1.264 H8 MZS 26 MZS HA HA H 0 1 N N N -23.585 20.074 -17.718 4.367 3.310 -0.059 HA MZS 27 MZS H2 H2 H 0 1 N N N -23.711 12.817 -21.912 -0.807 -3.816 0.324 H2 MZS 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 MZS F C2 SING N N 1 MZS C2 C1 SING Y N 2 MZS C2 C3 DOUB Y N 3 MZS C1 C DOUB Y N 4 MZS C3 C4 SING Y N 5 MZS C4 C5 DOUB Y N 6 MZS C5 C SING Y N 7 MZS C5 C6 SING N N 8 MZS C6 N SING N N 9 MZS N N1 SING Y N 10 MZS N C7 SING Y N 11 MZS N1 C9 DOUB Y N 12 MZS C9 C10 SING N N 13 MZS C9 C8 SING Y N 14 MZS C10 O1 DOUB N N 15 MZS C10 O SING N N 16 MZS C8 C7 DOUB Y N 17 MZS C7 C11 SING N N 18 MZS C11 O2 SING N N 19 MZS C11 O3 DOUB N N 20 MZS C1 H1 SING N N 21 MZS C3 H3 SING N N 22 MZS C H SING N N 23 MZS C4 H4 SING N N 24 MZS C6 H61C SING N N 25 MZS C6 H62C SING N N 26 MZS C8 H8 SING N N 27 MZS O HA SING N N 28 MZS O2 H2 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 MZS SMILES ACDLabs 12.01 "O=C(O)c1cc(nn1Cc2ccc(F)cc2)C(=O)O" MZS InChI InChI 1.03 "InChI=1S/C12H9FN2O4/c13-8-3-1-7(2-4-8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19)" MZS InChIKey InChI 1.03 YYCGCLWGMQYTDZ-UHFFFAOYSA-N MZS SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cc(n(Cc2ccc(F)cc2)n1)C(O)=O" MZS SMILES CACTVS 3.385 "OC(=O)c1cc(n(Cc2ccc(F)cc2)n1)C(O)=O" MZS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cn2c(cc(n2)C(=O)O)C(=O)O)F" MZS SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cn2c(cc(n2)C(=O)O)C(=O)O)F" # 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 MZS "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-fluorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid" MZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(4-fluorophenyl)methyl]pyrazole-3,5-dicarboxylic 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 MZS "Create component" 2014-12-03 EBI MZS "Initial release" 2015-08-19 RCSB #