data_GQM # _chem_comp.id GQM _chem_comp.name "5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-31 _chem_comp.pdbx_modified_date 2018-12-14 _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 190.199 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GQM _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 5QHP _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 GQM N1 N1 N 0 1 Y N N 15.149 42.454 63.855 -3.953 0.186 -0.008 N1 GQM 1 GQM C4 C1 C 0 1 Y N N 14.128 41.128 67.703 0.484 -1.260 0.008 C4 GQM 2 GQM C5 C2 C 0 1 Y N N 14.278 42.453 67.283 -0.319 -0.122 -0.003 C5 GQM 3 GQM C6 C3 C 0 1 Y N N 13.988 43.489 68.181 0.270 1.146 -0.015 C6 GQM 4 GQM C7 C4 C 0 1 Y N N 13.559 43.205 69.464 1.650 1.263 -0.015 C7 GQM 5 GQM C8 C5 C 0 1 Y N N 14.760 42.757 65.933 -1.797 -0.255 -0.003 C8 GQM 6 GQM C10 C6 C 0 1 Y N N 15.614 43.676 64.130 -3.836 -1.159 0.004 C10 GQM 7 GQM C1 C7 C 0 1 N N N 11.729 40.910 71.275 4.554 -0.969 0.006 C1 GQM 8 GQM C2 C8 C 0 1 Y N N 13.397 41.883 69.858 2.443 0.125 -0.005 C2 GQM 9 GQM C3 C9 C 0 1 Y N N 13.688 40.846 68.984 1.858 -1.134 0.007 C3 GQM 10 GQM C9 C10 C 0 1 Y N N 15.375 43.920 65.451 -2.520 -1.464 0.007 C9 GQM 11 GQM N2 N2 N 0 1 Y N N 14.636 41.854 64.952 -2.664 0.735 -0.012 N2 GQM 12 GQM O1 O1 O 0 1 N N N 12.953 41.619 71.121 3.797 0.243 -0.005 O1 GQM 13 GQM O2 O2 O 0 1 N N N 14.106 44.782 67.806 -0.508 2.259 -0.026 O2 GQM 14 GQM H1 H1 H 0 1 N N N 15.177 42.034 62.948 -4.784 0.686 -0.016 H1 GQM 15 GQM H2 H2 H 0 1 N N N 14.357 40.320 67.024 0.032 -2.240 0.021 H2 GQM 16 GQM H3 H3 H 0 1 N N N 13.351 44.007 70.157 2.108 2.241 -0.024 H3 GQM 17 GQM H4 H4 H 0 1 N N N 16.092 44.348 63.433 -4.652 -1.867 0.010 H4 GQM 18 GQM H5 H5 H 0 1 N N N 11.513 40.779 72.346 4.310 -1.541 0.901 H5 GQM 19 GQM H6 H6 H 0 1 N N N 10.914 41.479 70.803 4.310 -1.557 -0.879 H6 GQM 20 GQM H7 H7 H 0 1 N N N 11.814 39.924 70.795 5.618 -0.733 0.004 H7 GQM 21 GQM H8 H8 H 0 1 N N N 13.571 39.821 69.303 2.480 -2.016 0.020 H8 GQM 22 GQM H9 H9 H 0 1 N N N 15.609 44.817 66.006 -2.098 -2.458 0.015 H9 GQM 23 GQM H10 H10 H 0 1 N N N 13.871 45.346 68.534 -0.734 2.589 0.854 H10 GQM 24 # 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 GQM N1 C10 SING Y N 1 GQM N1 N2 SING Y N 2 GQM C10 C9 DOUB Y N 3 GQM N2 C8 DOUB Y N 4 GQM C9 C8 SING Y N 5 GQM C8 C5 SING N N 6 GQM C5 C4 DOUB Y N 7 GQM C5 C6 SING Y N 8 GQM C4 C3 SING Y N 9 GQM O2 C6 SING N N 10 GQM C6 C7 DOUB Y N 11 GQM C3 C2 DOUB Y N 12 GQM C7 C2 SING Y N 13 GQM C2 O1 SING N N 14 GQM O1 C1 SING N N 15 GQM N1 H1 SING N N 16 GQM C4 H2 SING N N 17 GQM C7 H3 SING N N 18 GQM C10 H4 SING N N 19 GQM C1 H5 SING N N 20 GQM C1 H6 SING N N 21 GQM C1 H7 SING N N 22 GQM C3 H8 SING N N 23 GQM C9 H9 SING N N 24 GQM O2 H10 SING N N 25 # 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 GQM InChI InChI 1.03 "InChI=1S/C10H10N2O2/c1-14-7-2-3-8(10(13)6-7)9-4-5-11-12-9/h2-6,13H,1H3,(H,11,12)" GQM InChIKey InChI 1.03 KCSNRNYLTIFFOZ-UHFFFAOYSA-N GQM SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(O)c1)c2cc[nH]n2" GQM SMILES CACTVS 3.385 "COc1ccc(c(O)c1)c2cc[nH]n2" GQM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)O)c2cc[nH]n2" GQM SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)O)c2cc[nH]n2" # 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 GQM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-methoxy-2-(1~{H}-pyrazol-3-yl)phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GQM "Create component" 2018-05-31 RCSB GQM "Initial release" 2018-12-19 RCSB #