data_1XF # _chem_comp.id 1XF _chem_comp.name "2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-25 _chem_comp.pdbx_modified_date 2014-02-07 _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 254.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1XF _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 4LEG _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 1XF C01 C01 C 0 1 Y N N 5.193 -0.054 -18.080 -4.205 1.722 -0.151 C01 1XF 1 1XF C02 C02 C 0 1 Y N N 4.639 1.199 -18.162 -3.077 2.462 0.164 C02 1XF 2 1XF C03 C03 C 0 1 Y N N 3.346 1.352 -18.625 -1.870 1.834 0.394 C03 1XF 3 1XF C04 C04 C 0 1 Y N N 2.543 0.265 -19.029 -1.779 0.451 0.311 C04 1XF 4 1XF C05 C05 C 0 1 Y N N 3.109 -1.058 -18.950 -2.920 -0.303 -0.008 C05 1XF 5 1XF C06 C06 C 0 1 Y N N 4.427 -1.151 -18.471 -4.136 0.348 -0.233 C06 1XF 6 1XF C07 C07 C 0 1 N N N 2.302 -2.343 -19.375 -2.836 -1.771 -0.101 C07 1XF 7 1XF O08 O08 O 0 1 N N N 1.638 -2.935 -18.505 -3.908 -2.483 -0.503 O08 1XF 8 1XF O09 O09 O 0 1 N N N 2.373 -2.702 -20.567 -1.802 -2.340 0.186 O09 1XF 9 1XF N10 N10 N 0 1 N N N 1.190 0.498 -19.507 -0.561 -0.185 0.537 N10 1XF 10 1XF C11 C11 C 0 1 N N N 0.845 1.420 -20.522 0.588 0.400 0.146 C11 1XF 11 1XF O12 O12 O 0 1 N N N 0.617 2.571 -20.326 0.568 1.516 -0.329 O12 1XF 12 1XF C13 C13 C 0 1 N N N 0.747 0.926 -22.030 1.896 -0.331 0.298 C13 1XF 13 1XF S14 S14 S 0 1 N N N 0.975 -0.921 -22.213 3.245 0.711 -0.313 S14 1XF 14 1XF C15 C15 C 0 1 N N N 1.040 -1.369 -24.046 4.614 -0.359 -0.023 C15 1XF 15 1XF O16 O16 O 0 1 N N N 0.825 -2.452 -24.446 4.434 -1.457 0.468 O16 1XF 16 1XF N17 N17 N 0 1 N N N 1.366 -0.290 -24.875 5.860 0.039 -0.346 N17 1XF 17 1XF H1 H1 H 0 1 N N N 6.202 -0.187 -17.720 -5.145 2.224 -0.330 H1 1XF 18 1XF H2 H2 H 0 1 N N N 5.213 2.064 -17.865 -3.143 3.538 0.230 H2 1XF 19 1XF H3 H3 H 0 1 N N N 2.932 2.348 -18.680 -0.996 2.418 0.639 H3 1XF 20 1XF H4 H4 H 0 1 N N N 4.873 -2.132 -18.402 -5.018 -0.224 -0.479 H4 1XF 21 1XF H5 H5 H 0 1 N N N 1.206 -3.687 -18.893 -3.805 -3.443 -0.548 H5 1XF 22 1XF H6 H6 H 0 1 N N N 0.452 -0.031 -19.089 -0.540 -1.050 0.976 H6 1XF 23 1XF H7 H7 H 0 1 N N N 1.526 1.435 -22.616 2.063 -0.562 1.350 H7 1XF 24 1XF H8 H8 H 0 1 N N N -0.244 1.197 -22.424 1.864 -1.257 -0.276 H8 1XF 25 1XF H9 H9 H 0 1 N N N 1.426 -0.420 -25.865 6.004 0.914 -0.738 H9 1XF 26 1XF H10 H10 H 0 1 N N N 1.539 0.611 -24.478 6.614 -0.551 -0.186 H10 1XF 27 # 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 1XF N17 C15 SING N N 1 1XF O16 C15 DOUB N N 2 1XF C15 S14 SING N N 3 1XF S14 C13 SING N N 4 1XF C13 C11 SING N N 5 1XF O09 C07 DOUB N N 6 1XF C11 O12 DOUB N N 7 1XF C11 N10 SING N N 8 1XF N10 C04 SING N N 9 1XF C07 C05 SING N N 10 1XF C07 O08 SING N N 11 1XF C04 C05 DOUB Y N 12 1XF C04 C03 SING Y N 13 1XF C05 C06 SING Y N 14 1XF C03 C02 DOUB Y N 15 1XF C06 C01 DOUB Y N 16 1XF C02 C01 SING Y N 17 1XF C01 H1 SING N N 18 1XF C02 H2 SING N N 19 1XF C03 H3 SING N N 20 1XF C06 H4 SING N N 21 1XF O08 H5 SING N N 22 1XF N10 H6 SING N N 23 1XF C13 H7 SING N N 24 1XF C13 H8 SING N N 25 1XF N17 H9 SING N N 26 1XF N17 H10 SING N N 27 # 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 1XF SMILES ACDLabs 12.01 "O=C(Nc1ccccc1C(=O)O)CSC(=O)N" 1XF InChI InChI 1.03 "InChI=1S/C10H10N2O4S/c11-10(16)17-5-8(13)12-7-4-2-1-3-6(7)9(14)15/h1-4H,5H2,(H2,11,16)(H,12,13)(H,14,15)" 1XF InChIKey InChI 1.03 NWUAPELPCMQTDN-UHFFFAOYSA-N 1XF SMILES_CANONICAL CACTVS 3.385 "NC(=O)SCC(=O)Nc1ccccc1C(O)=O" 1XF SMILES CACTVS 3.385 "NC(=O)SCC(=O)Nc1ccccc1C(O)=O" 1XF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)N" 1XF SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)O)NC(=O)CSC(=O)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 1XF "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(carbamoylsulfanyl)acetyl]amino}benzoic acid" 1XF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-aminocarbonylsulfanylethanoylamino)benzoic 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 1XF "Create component" 2013-07-25 RCSB 1XF "Initial release" 2014-02-12 RCSB #