data_QC2 # _chem_comp.id QC2 _chem_comp.name "2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H11 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-20 _chem_comp.pdbx_modified_date 2018-04-13 _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 281.266 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QC2 _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 6CG2 _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 QC2 O8 O1 O 0 1 N N N 15.130 7.601 52.434 4.960 -0.613 0.678 O8 QC2 1 QC2 C7 C1 C 0 1 N N N 15.526 6.574 53.012 4.513 0.430 0.248 C7 QC2 2 QC2 O9 O2 O 0 1 N N N 16.601 6.641 53.640 5.321 1.496 0.091 O9 QC2 3 QC2 C1 C2 C 0 1 Y N N 14.813 5.370 52.903 3.079 0.529 -0.109 C1 QC2 4 QC2 C2 C3 C 0 1 Y N N 13.695 5.225 52.106 2.224 -0.564 0.046 C2 QC2 5 QC2 C6 C4 C 0 1 Y N N 15.189 4.297 53.666 2.543 1.723 -0.607 C6 QC2 6 QC2 C5 C5 C 0 1 Y N N 14.492 3.113 53.642 1.201 1.774 -0.928 C5 QC2 7 QC2 N4 N1 N 0 1 Y N N 13.453 2.958 52.900 0.425 0.720 -0.773 N4 QC2 8 QC2 C3 C6 C 0 1 Y N N 12.945 4.045 52.145 0.887 -0.426 -0.302 C3 QC2 9 QC2 N10 N2 N 0 1 Y N N 11.978 3.768 51.280 0.018 -1.511 -0.152 N10 QC2 10 QC2 N14 N3 N 0 1 Y N N 11.840 2.466 50.853 0.370 -2.865 -0.210 N14 QC2 11 QC2 C13 C7 C 0 1 Y N N 10.903 2.471 49.923 -0.709 -3.583 -0.025 C13 QC2 12 QC2 C12 C8 C 0 1 Y N N 10.456 3.741 49.748 -1.792 -2.723 0.160 C12 QC2 13 QC2 C11 C9 C 0 1 Y N N 11.116 4.543 50.581 -1.326 -1.441 0.084 C11 QC2 14 QC2 C15 C10 C 0 1 Y N N 10.937 5.890 50.664 -2.129 -0.206 0.223 C15 QC2 15 QC2 C20 C11 C 0 1 Y N N 10.605 6.494 51.860 -3.468 -0.196 -0.164 C20 QC2 16 QC2 C19 C12 C 0 1 Y N N 10.444 7.874 51.910 -4.214 0.963 -0.031 C19 QC2 17 QC2 O21 O3 O 0 1 N N N 10.076 8.445 53.060 -5.521 0.977 -0.406 O21 QC2 18 QC2 C18 C13 C 0 1 Y N N 10.650 8.713 50.818 -3.629 2.111 0.487 C18 QC2 19 QC2 C17 C14 C 0 1 Y N N 11.006 8.139 49.616 -2.300 2.102 0.871 C17 QC2 20 QC2 C16 C15 C 0 1 Y N N 11.146 6.736 49.560 -1.550 0.951 0.747 C16 QC2 21 QC2 H1 H1 H 0 1 N N N 16.957 7.519 53.566 6.250 1.382 0.334 H1 QC2 22 QC2 H2 H2 H 0 1 N N N 13.398 6.028 51.448 2.597 -1.502 0.431 H2 QC2 23 QC2 H3 H3 H 0 1 N N N 16.056 4.384 54.304 3.171 2.592 -0.737 H3 QC2 24 QC2 H4 H4 H 0 1 N N N 14.825 2.293 54.261 0.781 2.692 -1.312 H4 QC2 25 QC2 H5 H5 H 0 1 N N N 10.549 1.603 49.387 -0.753 -4.662 -0.016 H5 QC2 26 QC2 H6 H6 H 0 1 N N N 9.692 4.049 49.049 -2.816 -3.018 0.335 H6 QC2 27 QC2 H7 H7 H 0 1 N N N 10.471 5.898 52.751 -3.923 -1.089 -0.566 H7 QC2 28 QC2 H8 H8 H 0 1 N N N 9.967 7.776 53.726 -6.136 0.735 0.299 H8 QC2 29 QC2 H9 H9 H 0 1 N N N 10.534 9.783 50.910 -4.213 3.013 0.590 H9 QC2 30 QC2 H10 H10 H 0 1 N N N 11.173 8.748 48.740 -1.850 2.997 1.272 H10 QC2 31 QC2 H11 H11 H 0 1 N N N 11.429 6.288 48.619 -0.513 0.947 1.048 H11 QC2 32 # 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 QC2 C16 C17 DOUB Y N 1 QC2 C16 C15 SING Y N 2 QC2 C17 C18 SING Y N 3 QC2 C12 C13 SING Y N 4 QC2 C12 C11 DOUB Y N 5 QC2 C13 N14 DOUB Y N 6 QC2 C11 C15 SING N N 7 QC2 C11 N10 SING Y N 8 QC2 C15 C20 DOUB Y N 9 QC2 C18 C19 DOUB Y N 10 QC2 N14 N10 SING Y N 11 QC2 N10 C3 SING N N 12 QC2 C20 C19 SING Y N 13 QC2 C19 O21 SING N N 14 QC2 C2 C3 DOUB Y N 15 QC2 C2 C1 SING Y N 16 QC2 C3 N4 SING Y N 17 QC2 O8 C7 DOUB N N 18 QC2 N4 C5 DOUB Y N 19 QC2 C1 C7 SING N N 20 QC2 C1 C6 DOUB Y N 21 QC2 C7 O9 SING N N 22 QC2 C5 C6 SING Y N 23 QC2 O9 H1 SING N N 24 QC2 C2 H2 SING N N 25 QC2 C6 H3 SING N N 26 QC2 C5 H4 SING N N 27 QC2 C13 H5 SING N N 28 QC2 C12 H6 SING N N 29 QC2 C20 H7 SING N N 30 QC2 O21 H8 SING N N 31 QC2 C18 H9 SING N N 32 QC2 C17 H10 SING N N 33 QC2 C16 H11 SING N N 34 # 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 QC2 SMILES ACDLabs 12.01 "O=C(O)c1ccnc(c1)n2nccc2c3cc(O)ccc3" QC2 InChI InChI 1.03 "InChI=1S/C15H11N3O3/c19-12-3-1-2-10(8-12)13-5-7-17-18(13)14-9-11(15(20)21)4-6-16-14/h1-9,19H,(H,20,21)" QC2 InChIKey InChI 1.03 QVSDPEWGBYKEDU-UHFFFAOYSA-N QC2 SMILES_CANONICAL CACTVS 3.385 "Oc1cccc(c1)c2ccnn2c3cc(ccn3)C(O)=O" QC2 SMILES CACTVS 3.385 "Oc1cccc(c1)c2ccnn2c3cc(ccn3)C(O)=O" QC2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2ccnn2c3cc(ccn3)C(=O)O" QC2 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)O)c2ccnn2c3cc(ccn3)C(=O)O" # 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 QC2 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[5-(3-hydroxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid" QC2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[5-(3-hydroxyphenyl)pyrazol-1-yl]pyridine-4-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 QC2 "Create component" 2018-02-20 RCSB QC2 "Initial release" 2018-04-18 RCSB #