data_UN3 # _chem_comp.id UN3 _chem_comp.name "(2-METHYL-5-PHENYL-2H-PYRAZOL-3-YL)-SULFAMIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H11 N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 253.278 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UN3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F6W _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 UN3 O3 O3 O 0 1 N N N 41.476 17.028 12.041 -2.556 -1.441 1.370 O3 UN3 1 UN3 S1 S1 S 0 1 N N N 42.408 15.913 12.313 -2.977 -0.883 0.018 S1 UN3 2 UN3 O1 O1 O 0 1 N N N 43.806 16.403 12.305 -2.239 -1.617 -0.950 O1 UN3 3 UN3 O2 O2 O 0 1 N N N 42.404 14.660 11.540 -4.394 -0.780 0.067 O2 UN3 4 UN3 N3 N3 N 0 1 N N N 42.753 15.380 13.688 -2.416 0.672 -0.073 N3 UN3 5 UN3 C5 C5 C 0 1 Y N N 42.699 14.303 14.525 -1.046 0.918 -0.086 C5 UN3 6 UN3 N2 N2 N 0 1 Y N N 43.436 14.531 15.600 -0.451 2.137 -0.166 N2 UN3 7 UN3 C4 C4 C 0 1 N N N 44.251 15.690 16.075 -1.140 3.427 -0.251 C4 UN3 8 UN3 N1 N1 N 0 1 Y N N 43.286 13.358 16.333 0.936 1.944 -0.149 N1 UN3 9 UN3 C6 C6 C 0 1 Y N N 42.081 13.059 14.469 -0.062 -0.019 -0.029 C6 UN3 10 UN3 C3 C3 C 0 1 Y N N 42.478 12.493 15.663 1.174 0.653 -0.066 C3 UN3 11 UN3 C2 C2 C 0 1 Y N N 42.169 11.143 16.196 2.513 0.015 -0.021 C2 UN3 12 UN3 C7 C7 C 0 1 Y N N 41.038 10.351 16.013 2.748 -1.169 -0.717 C7 UN3 13 UN3 C8 C8 C 0 1 Y N N 40.969 9.077 16.590 3.997 -1.754 -0.677 C8 UN3 14 UN3 C9 C9 C 0 1 Y N N 42.068 8.634 17.324 5.012 -1.175 0.062 C9 UN3 15 UN3 C10 C10 C 0 1 Y N N 43.226 9.415 17.481 4.783 -0.003 0.760 C10 UN3 16 UN3 C1 C1 C 0 1 Y N N 43.281 10.679 16.903 3.539 0.595 0.722 C1 UN3 17 UN3 HO3 HO3 H 0 1 N N N 40.580 16.714 12.046 -2.888 -2.348 1.414 HO3 UN3 18 UN3 HN3 HN3 H 0 1 N N N 42.301 16.084 14.272 -3.042 1.412 -0.118 HN3 UN3 19 UN3 H41 1H4 H 0 1 N N N 43.533 16.543 16.061 -1.307 3.682 -1.297 H41 UN3 20 UN3 H42 2H4 H 0 1 N N N 44.872 15.882 16.981 -2.098 3.361 0.265 H42 UN3 21 UN3 H43 3H4 H 0 1 N N N 44.949 15.888 15.228 -0.527 4.197 0.218 H43 UN3 22 UN3 H6 H6 H 0 1 N N N 41.440 12.631 13.680 -0.204 -1.088 0.038 H6 UN3 23 UN3 H7 H7 H 0 1 N N N 40.197 10.733 15.411 1.956 -1.623 -1.295 H7 UN3 24 UN3 H8 H8 H 0 1 N N N 40.076 8.441 16.470 4.181 -2.670 -1.221 H8 UN3 25 UN3 H9 H9 H 0 1 N N N 42.020 7.637 17.794 5.987 -1.639 0.095 H9 UN3 26 UN3 H10 H10 H 0 1 N N N 44.088 9.037 18.056 5.579 0.446 1.336 H10 UN3 27 UN3 H1 H1 H 0 1 N N N 44.187 11.300 17.003 3.362 1.510 1.267 H1 UN3 28 # # 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 UN3 O3 S1 SING N N 1 UN3 O3 HO3 SING N N 2 UN3 S1 O1 DOUB N N 3 UN3 S1 O2 DOUB N N 4 UN3 S1 N3 SING N N 5 UN3 N3 C5 SING N N 6 UN3 N3 HN3 SING N N 7 UN3 C5 N2 SING Y N 8 UN3 C5 C6 DOUB Y N 9 UN3 N2 C4 SING N N 10 UN3 N2 N1 SING Y N 11 UN3 C4 H41 SING N N 12 UN3 C4 H42 SING N N 13 UN3 C4 H43 SING N N 14 UN3 N1 C3 DOUB Y N 15 UN3 C6 C3 SING Y N 16 UN3 C6 H6 SING N N 17 UN3 C3 C2 SING Y N 18 UN3 C2 C7 SING Y N 19 UN3 C2 C1 DOUB Y N 20 UN3 C7 C8 DOUB Y N 21 UN3 C7 H7 SING N N 22 UN3 C8 C9 SING Y N 23 UN3 C8 H8 SING N N 24 UN3 C9 C10 DOUB Y N 25 UN3 C9 H9 SING N N 26 UN3 C10 C1 SING Y N 27 UN3 C10 H10 SING N N 28 UN3 C1 H1 SING N N 29 # # 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 UN3 SMILES ACDLabs 10.04 "O=S(=O)(O)Nc1cc(nn1C)c2ccccc2" UN3 SMILES_CANONICAL CACTVS 3.341 "Cn1nc(cc1N[S](O)(=O)=O)c2ccccc2" UN3 SMILES CACTVS 3.341 "Cn1nc(cc1N[S](O)(=O)=O)c2ccccc2" UN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1c(cc(n1)c2ccccc2)NS(=O)(=O)O" UN3 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1c(cc(n1)c2ccccc2)NS(=O)(=O)O" UN3 InChI InChI 1.03 "InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)" UN3 InChIKey InChI 1.03 OTZLVSGSRPNRFT-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 UN3 "SYSTEMATIC NAME" ACDLabs 10.04 "(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid" UN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-methyl-5-phenyl-pyrazol-3-yl)sulfamic 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 UN3 "Create component" 2005-12-01 RCSB UN3 "Modify aromatic_flag" 2011-06-04 RCSB UN3 "Modify descriptor" 2011-06-04 RCSB UN3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id UN3 _pdbx_chem_comp_synonyms.name "1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##