data_7ZM # _chem_comp.id 7ZM _chem_comp.name "N-(6-aminopyridin-3-yl)-5-hydroxy-1-phenylpyrazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-16 _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 295.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7ZM _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 5PAV _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 7ZM N3 N1 N 0 1 Y N N 7.917 39.769 22.580 2.604 0.529 0.011 N3 7ZM 1 7ZM C5 C1 C 0 1 N N N 8.568 38.106 25.787 -0.991 0.022 0.087 C5 7ZM 2 7ZM C6 C2 C 0 1 Y N N 7.567 40.252 24.754 0.834 1.839 0.040 C6 7ZM 3 7ZM C10 C3 C 0 1 Y N N 9.887 33.950 28.456 -5.931 -0.335 -0.091 C10 7ZM 4 7ZM C13 C4 C 0 1 Y N N 9.345 35.891 26.552 -3.329 0.467 0.021 C13 7ZM 5 7ZM C17 C5 C 0 1 Y N N 10.143 34.775 26.237 -3.647 -0.669 -0.721 C17 7ZM 6 7ZM C20 C6 C 0 1 Y N N 6.726 40.492 19.189 6.206 0.492 -0.739 C20 7ZM 7 7ZM C21 C7 C 0 1 Y N N 8.977 39.583 19.088 5.683 -1.374 0.671 C21 7ZM 8 7ZM C22 C8 C 0 1 Y N N 7.836 40.104 18.448 6.607 -0.634 -0.044 C22 7ZM 9 7ZM C1 C9 C 0 1 Y N N 8.207 39.001 24.661 0.401 0.492 0.056 C1 7ZM 10 7ZM C2 C10 C 0 1 Y N N 8.421 38.740 23.281 1.541 -0.302 0.038 C2 7ZM 11 7ZM N4 N2 N 0 1 Y N N 7.420 40.708 23.529 2.137 1.847 0.014 N4 7ZM 12 7ZM N7 N3 N 0 1 N N N 8.968 36.823 25.538 -2.003 0.912 0.103 N7 7ZM 13 7ZM N8 N4 N 0 1 Y N N 9.109 35.019 28.750 -5.593 0.744 0.596 N8 7ZM 14 7ZM C9 C11 C 0 1 Y N N 7.895 39.876 21.219 3.950 0.137 -0.009 C9 7ZM 15 7ZM O11 O1 O 0 1 N N N 8.440 38.490 26.962 -1.230 -1.171 0.100 O11 7ZM 16 7ZM O12 O2 O 0 1 N N N 8.992 37.654 22.730 1.578 -1.655 0.044 O12 7ZM 17 7ZM C14 C12 C 0 1 Y N N 8.809 35.942 27.849 -4.342 1.157 0.669 C14 7ZM 18 7ZM N15 N5 N 0 1 N N N 10.190 32.956 29.462 -7.264 -0.732 -0.139 N15 7ZM 19 7ZM C16 C13 C 0 1 Y N N 10.427 33.844 27.185 -4.969 -1.075 -0.771 C16 7ZM 20 7ZM C18 C14 C 0 1 Y N N 6.752 40.380 20.585 4.881 0.881 -0.721 C18 7ZM 21 7ZM C19 C15 C 0 1 Y N N 8.990 39.459 20.451 4.357 -0.991 0.693 C19 7ZM 22 7ZM H1 H1 H 0 1 N N N 7.255 40.745 25.663 0.195 2.710 0.048 H1 7ZM 23 7ZM H2 H2 H 0 1 N N N 10.532 34.658 25.236 -2.879 -1.225 -1.237 H2 7ZM 24 7ZM H3 H3 H 0 1 N N N 5.848 40.878 18.691 6.930 1.070 -1.293 H3 7ZM 25 7ZM H4 H4 H 0 1 N N N 9.837 39.283 18.507 6.000 -2.251 1.216 H4 7ZM 26 7ZM H5 H5 H 0 1 N N N 7.823 40.203 17.373 7.644 -0.937 -0.060 H5 7ZM 27 7ZM H7 H7 H 0 1 N N N 8.999 36.518 24.586 -1.813 1.861 0.170 H7 7ZM 28 7ZM H8 H8 H 0 1 N N N 8.141 36.747 28.116 -4.105 2.043 1.240 H8 7ZM 29 7ZM H9 H9 H 0 1 N N N 9.747 33.207 30.323 -7.940 -0.218 0.330 H9 7ZM 30 7ZM H10 H10 H 0 1 N N N 9.853 32.064 29.161 -7.517 -1.523 -0.641 H10 7ZM 31 7ZM H11 H11 H 0 1 N N N 11.078 33.016 26.946 -5.251 -1.950 -1.336 H11 7ZM 32 7ZM H12 H12 H 0 1 N N N 5.895 40.681 21.170 4.569 1.763 -1.261 H12 7ZM 33 7ZM H13 H13 H 0 1 N N N 9.854 39.035 20.940 3.636 -1.567 1.254 H13 7ZM 34 7ZM H6 H6 H 0 1 N N N 9.274 37.061 23.417 1.607 -2.044 0.929 H6 7ZM 35 # 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 7ZM C22 C21 DOUB Y N 1 7ZM C22 C20 SING Y N 2 7ZM C21 C19 SING Y N 3 7ZM C20 C18 DOUB Y N 4 7ZM C19 C9 DOUB Y N 5 7ZM C18 C9 SING Y N 6 7ZM C9 N3 SING N N 7 7ZM N3 C2 SING Y N 8 7ZM N3 N4 SING Y N 9 7ZM O12 C2 SING N N 10 7ZM C2 C1 DOUB Y N 11 7ZM N4 C6 DOUB Y N 12 7ZM C1 C6 SING Y N 13 7ZM C1 C5 SING N N 14 7ZM N7 C5 SING N N 15 7ZM N7 C13 SING N N 16 7ZM C5 O11 DOUB N N 17 7ZM C17 C13 DOUB Y N 18 7ZM C17 C16 SING Y N 19 7ZM C13 C14 SING Y N 20 7ZM C16 C10 DOUB Y N 21 7ZM C14 N8 DOUB Y N 22 7ZM C10 N8 SING Y N 23 7ZM C10 N15 SING N N 24 7ZM C6 H1 SING N N 25 7ZM C17 H2 SING N N 26 7ZM C20 H3 SING N N 27 7ZM C21 H4 SING N N 28 7ZM C22 H5 SING N N 29 7ZM N7 H7 SING N N 30 7ZM C14 H8 SING N N 31 7ZM N15 H9 SING N N 32 7ZM N15 H10 SING N N 33 7ZM C16 H11 SING N N 34 7ZM C18 H12 SING N N 35 7ZM C19 H13 SING N N 36 7ZM O12 H6 SING N N 37 # 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 7ZM InChI InChI 1.03 "InChI=1S/C15H13N5O2/c16-13-7-6-10(8-17-13)19-14(21)12-9-18-20(15(12)22)11-4-2-1-3-5-11/h1-9,22H,(H2,16,17)(H,19,21)" 7ZM InChIKey InChI 1.03 XRMPIZHDSBHDCD-UHFFFAOYSA-N 7ZM SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(NC(=O)c2cnn(c2O)c3ccccc3)cn1" 7ZM SMILES CACTVS 3.385 "Nc1ccc(NC(=O)c2cnn(c2O)c3ccccc3)cn1" 7ZM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2c(c(cn2)C(=O)Nc3ccc(nc3)N)O" 7ZM SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)n2c(c(cn2)C(=O)Nc3ccc(nc3)N)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 7ZM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(6-azanylpyridin-3-yl)-5-oxidanyl-1-phenyl-pyrazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7ZM "Create component" 2016-12-13 RCSB 7ZM "Initial release" 2017-06-21 RCSB #