data_92G # _chem_comp.id 92G _chem_comp.name "4-(2-amino-1,3-thiazol-4-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 192.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92G _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 3FU3 _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 92G O7 O7 O 0 1 N N N -12.730 -0.586 0.595 4.850 0.199 -0.015 O7 92G 1 92G C5 C5 C 0 1 Y N N -14.267 2.297 2.224 1.347 1.178 -0.013 C5 92G 2 92G C6 C6 C 0 1 Y N N -13.592 1.526 1.285 2.724 1.265 -0.014 C6 92G 3 92G C1 C1 C 0 1 Y N N -13.391 0.170 1.515 3.493 0.110 -0.014 C1 92G 4 92G C3 C3 C 0 1 Y N N -14.541 0.356 3.622 1.505 -1.230 -0.012 C3 92G 5 92G C2 C2 C 0 1 Y N N -13.866 -0.415 2.684 2.881 -1.136 -0.013 C2 92G 6 92G C4 C4 C 0 1 Y N N -14.742 1.712 3.393 0.729 -0.072 -0.013 C4 92G 7 92G C8 C8 C 0 1 Y N N -15.465 2.539 4.399 -0.751 -0.169 -0.005 C8 92G 8 92G C10 C10 C 0 1 Y N N -15.963 3.278 6.495 -2.816 0.699 0.003 C10 92G 9 92G C12 C12 C 0 1 Y N N -16.462 3.466 4.032 -1.394 -1.349 0.001 C12 92G 10 92G S11 S11 S 0 1 Y N N -17.079 4.247 5.517 -3.128 -1.034 0.009 S11 92G 11 92G N9 N9 N 0 1 Y N N -15.203 2.448 5.749 -1.536 0.908 0.001 N9 92G 12 92G N13 N13 N 0 1 N N N -15.881 3.361 7.845 -3.788 1.686 0.005 N13 92G 13 92G HO7 HO7 H 0 1 N N N -12.576 -0.070 -0.188 5.243 0.226 0.868 HO7 92G 14 92G H5 H5 H 0 1 N N N -14.423 3.351 2.046 0.749 2.077 -0.008 H5 92G 15 92G H6 H6 H 0 1 N N N -13.224 1.980 0.377 3.203 2.233 -0.015 H6 92G 16 92G H3 H3 H 0 1 N N N -14.910 -0.099 4.530 1.029 -2.199 -0.012 H3 92G 17 92G H2 H2 H 0 1 N N N -13.710 -1.469 2.863 3.483 -2.033 -0.013 H2 92G 18 92G H12 H12 H 0 1 N N N -16.796 3.670 3.025 -0.928 -2.323 0.000 H12 92G 19 92G HN13 HN13 H 0 0 N N N -15.861 2.441 8.235 -4.727 1.443 0.010 HN13 92G 20 92G HN1A HN1A H 0 0 N N N -15.046 3.849 8.099 -3.529 2.621 0.001 HN1A 92G 21 # 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 92G O7 C1 SING N N 1 92G O7 HO7 SING N N 2 92G C6 C5 DOUB Y N 3 92G C5 C4 SING Y N 4 92G C5 H5 SING N N 5 92G C6 C1 SING Y N 6 92G C6 H6 SING N N 7 92G C1 C2 DOUB Y N 8 92G C2 C3 SING Y N 9 92G C4 C3 DOUB Y N 10 92G C3 H3 SING N N 11 92G C2 H2 SING N N 12 92G C4 C8 SING Y N 13 92G C12 C8 DOUB Y N 14 92G C8 N9 SING Y N 15 92G S11 C10 SING Y N 16 92G N9 C10 DOUB Y N 17 92G C10 N13 SING N N 18 92G C12 S11 SING Y N 19 92G C12 H12 SING N N 20 92G N13 HN13 SING N N 21 92G N13 HN1A SING N N 22 # 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 92G SMILES ACDLabs 10.04 "n2c(c1ccc(O)cc1)csc2N" 92G SMILES_CANONICAL CACTVS 3.341 "Nc1scc(n1)c2ccc(O)cc2" 92G SMILES CACTVS 3.341 "Nc1scc(n1)c2ccc(O)cc2" 92G SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2csc(n2)N)O" 92G SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1c2csc(n2)N)O" 92G InChI InChI 1.03 "InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)" 92G InChIKey InChI 1.03 QGSJYYIRAFRPIT-UHFFFAOYSA-N # 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 92G "SYSTEMATIC NAME" ACDLabs 10.04 "4-(2-amino-1,3-thiazol-4-yl)phenol" 92G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(2-amino-1,3-thiazol-4-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 92G "Create component" 2009-01-20 RCSB 92G "Modify aromatic_flag" 2011-06-04 RCSB 92G "Modify descriptor" 2011-06-04 RCSB #