data_LT8 # _chem_comp.id LT8 _chem_comp.name "2-pyrazol-1-ylbenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-09-03 _chem_comp.pdbx_modified_date 2020-04-17 _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 188.183 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LT8 _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 6SQD _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 LT8 C13 C1 C 0 1 Y N N -6.915 200.351 7.832 3.104 0.074 -0.619 C13 LT8 1 LT8 C02 C2 C 0 1 N N N -8.100 202.916 11.538 -0.547 1.739 0.130 C02 LT8 2 LT8 C04 C3 C 0 1 Y N N -9.040 203.359 10.423 -1.131 0.389 0.039 C04 LT8 3 LT8 C05 C4 C 0 1 Y N N -9.870 204.451 10.645 -2.518 0.222 0.032 C05 LT8 4 LT8 C06 C5 C 0 1 Y N N -10.745 204.889 9.667 -3.058 -1.043 -0.053 C06 LT8 5 LT8 C07 C6 C 0 1 Y N N -10.792 204.221 8.456 -2.232 -2.152 -0.130 C07 LT8 6 LT8 C08 C7 C 0 1 Y N N -9.969 203.125 8.235 -0.859 -2.003 -0.124 C08 LT8 7 LT8 C09 C8 C 0 1 Y N N -9.089 202.679 9.211 -0.298 -0.737 -0.045 C09 LT8 8 LT8 C11 C9 C 0 1 Y N N -8.135 200.541 9.684 1.953 -1.136 0.854 C11 LT8 9 LT8 C12 C10 C 0 1 Y N N -7.248 199.712 9.015 3.201 -0.738 0.517 C12 LT8 10 LT8 N10 N1 N 0 1 Y N N -8.310 201.628 8.942 1.090 -0.584 -0.039 N10 LT8 11 LT8 N14 N2 N 0 1 Y N N -7.567 201.499 7.802 1.842 0.167 -0.952 N14 LT8 12 LT8 O01 O1 O 0 1 N N N -8.590 202.597 12.648 -1.345 2.824 0.084 O01 LT8 13 LT8 O03 O2 O 0 1 N N N -6.858 202.854 11.335 0.655 1.875 0.245 O03 LT8 14 LT8 H1 H1 H 0 1 N N N -6.244 199.978 7.072 3.929 0.547 -1.130 H1 LT8 15 LT8 H2 H2 H 0 1 N N N -9.832 204.965 11.594 -3.166 1.084 0.092 H2 LT8 16 LT8 H3 H3 H 0 1 N N N -11.383 205.742 9.846 -4.131 -1.170 -0.058 H3 LT8 17 LT8 H4 H4 H 0 1 N N N -11.469 204.552 7.683 -2.664 -3.140 -0.195 H4 LT8 18 LT8 H5 H5 H 0 1 N N N -10.014 202.610 7.287 -0.222 -2.873 -0.184 H5 LT8 19 LT8 H6 H6 H 0 1 N N N -8.600 200.339 10.638 1.689 -1.773 1.685 H6 LT8 20 LT8 H7 H7 H 0 1 N N N -6.886 198.752 9.352 4.112 -1.000 1.034 H7 LT8 21 LT8 H8 H8 H 0 1 N N N -7.894 202.328 13.236 -0.916 3.688 0.147 H8 LT8 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 LT8 N14 C13 DOUB Y N 1 LT8 N14 N10 SING Y N 2 LT8 C13 C12 SING Y N 3 LT8 C08 C07 DOUB Y N 4 LT8 C08 C09 SING Y N 5 LT8 C07 C06 SING Y N 6 LT8 N10 C09 SING N N 7 LT8 N10 C11 SING Y N 8 LT8 C12 C11 DOUB Y N 9 LT8 C09 C04 DOUB Y N 10 LT8 C06 C05 DOUB Y N 11 LT8 C04 C05 SING Y N 12 LT8 C04 C02 SING N N 13 LT8 O03 C02 DOUB N N 14 LT8 C02 O01 SING N N 15 LT8 C13 H1 SING N N 16 LT8 C05 H2 SING N N 17 LT8 C06 H3 SING N N 18 LT8 C07 H4 SING N N 19 LT8 C08 H5 SING N N 20 LT8 C11 H6 SING N N 21 LT8 C12 H7 SING N N 22 LT8 O01 H8 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 LT8 InChI InChI 1.03 "InChI=1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14)" LT8 InChIKey InChI 1.03 MHACZVWKWUMHRR-UHFFFAOYSA-N LT8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccccc1n2cccn2" LT8 SMILES CACTVS 3.385 "OC(=O)c1ccccc1n2cccn2" LT8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)n2cccn2" LT8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)O)n2cccn2" # _pdbx_chem_comp_identifier.comp_id LT8 _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 "2-pyrazol-1-ylbenzoic 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 LT8 "Create component" 2019-09-03 EBI LT8 "Initial release" 2020-04-22 RCSB ##