data_KTJ # _chem_comp.id KTJ _chem_comp.name "4-(3-amino-1H-pyrazol-4-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-30 _chem_comp.pdbx_modified_date 2013-06-28 _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 175.187 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KTJ _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 4KTJ _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 KTJ CAH CAH C 0 1 Y N N -11.847 19.575 3.252 0.847 -0.852 0.719 CAH KTJ 1 KTJ CAI CAI C 0 1 Y N N -10.893 20.430 2.714 2.224 -0.938 0.696 CAI KTJ 2 KTJ CAJ CAJ C 0 1 Y N N -10.060 19.989 1.693 2.969 0.022 0.026 CAJ KTJ 3 KTJ OAM OAM O 0 1 N N N -9.126 20.826 1.167 4.326 -0.067 0.005 OAM KTJ 4 KTJ CAK CAK C 0 1 Y N N -10.182 18.692 1.209 2.333 1.071 -0.621 CAK KTJ 5 KTJ CAL CAL C 0 1 Y N N -11.137 17.836 1.746 0.957 1.163 -0.601 CAL KTJ 6 KTJ CAG CAG C 0 1 Y N N -11.969 18.278 2.767 0.205 0.198 0.065 CAG KTJ 7 KTJ CAC CAC C 0 1 Y N N -12.883 17.459 3.282 -1.276 0.294 0.088 CAC KTJ 8 KTJ CAB CAB C 0 1 Y N N -12.785 16.142 3.372 -2.007 1.395 0.424 CAB KTJ 9 KTJ NAA NAA N 0 1 Y N N -13.917 15.728 3.947 -3.312 1.069 0.317 NAA KTJ 10 KTJ NAE NAE N 0 1 Y N N -14.656 16.704 4.193 -3.400 -0.266 -0.093 NAE KTJ 11 KTJ CAD CAD C 0 1 Y N N -14.047 17.818 3.792 -2.186 -0.738 -0.239 CAD KTJ 12 KTJ NAF NAF N 0 1 N N N -14.586 19.027 3.920 -1.849 -2.033 -0.643 NAF KTJ 13 KTJ H1 H1 H 0 1 N N N -12.493 19.918 4.046 0.267 -1.599 1.240 H1 KTJ 14 KTJ H2 H2 H 0 1 N N N -10.799 21.438 3.090 2.721 -1.754 1.199 H2 KTJ 15 KTJ H3 H3 H 0 1 N N N -9.172 21.668 1.604 4.675 -0.574 -0.741 H3 KTJ 16 KTJ H4 H4 H 0 1 N N N -9.535 18.349 0.415 2.916 1.817 -1.141 H4 KTJ 17 KTJ H5 H5 H 0 1 N N N -11.232 16.828 1.370 0.462 1.981 -1.105 H5 KTJ 18 KTJ H6 H6 H 0 1 N N N -11.958 15.528 3.047 -1.613 2.355 0.721 H6 KTJ 19 KTJ H7 H7 H 0 1 N N N -14.140 14.775 4.151 -4.061 1.659 0.496 H7 KTJ 20 KTJ H8 H8 H 0 1 N N N -15.485 18.948 4.350 -0.917 -2.291 -0.720 H8 KTJ 21 KTJ H9 H9 H 0 1 N N N -13.994 19.597 4.489 -2.548 -2.675 -0.847 H9 KTJ 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 KTJ OAM CAJ SING N N 1 KTJ CAK CAJ DOUB Y N 2 KTJ CAK CAL SING Y N 3 KTJ CAJ CAI SING Y N 4 KTJ CAL CAG DOUB Y N 5 KTJ CAI CAH DOUB Y N 6 KTJ CAG CAH SING Y N 7 KTJ CAG CAC SING N N 8 KTJ CAC CAB DOUB Y N 9 KTJ CAC CAD SING Y N 10 KTJ CAB NAA SING Y N 11 KTJ CAD NAF SING N N 12 KTJ CAD NAE DOUB Y N 13 KTJ NAA NAE SING Y N 14 KTJ CAH H1 SING N N 15 KTJ CAI H2 SING N N 16 KTJ OAM H3 SING N N 17 KTJ CAK H4 SING N N 18 KTJ CAL H5 SING N N 19 KTJ CAB H6 SING N N 20 KTJ NAA H7 SING N N 21 KTJ NAF H8 SING N N 22 KTJ NAF H9 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 KTJ SMILES ACDLabs 12.01 "n2c(N)c(c1ccc(O)cc1)cn2" KTJ InChI InChI 1.03 "InChI=1S/C9H9N3O/c10-9-8(5-11-12-9)6-1-3-7(13)4-2-6/h1-5,13H,(H3,10,11,12)" KTJ InChIKey InChI 1.03 WRERTDQKTDJJIZ-UHFFFAOYSA-N KTJ SMILES_CANONICAL CACTVS 3.370 "Nc1n[nH]cc1c2ccc(O)cc2" KTJ SMILES CACTVS 3.370 "Nc1n[nH]cc1c2ccc(O)cc2" KTJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c[nH]nc2N)O" KTJ SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2c[nH]nc2N)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 KTJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-amino-1H-pyrazol-4-yl)phenol" KTJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(3-azanyl-1H-pyrazol-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 KTJ "Create component" 2013-05-30 RCSB KTJ "Initial release" 2013-07-03 RCSB #