data_60K # _chem_comp.id 60K _chem_comp.name "(3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-13 _chem_comp.pdbx_modified_date 2013-05-03 _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 360.345 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 60K _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 3SRL _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 60K S S S 0 1 N N N 26.345 44.822 37.299 -5.830 0.869 -0.079 S 60K 1 60K C1 C1 C 0 1 Y N N 27.319 44.729 38.766 -4.212 0.171 -0.061 C1 60K 2 60K N1 N1 N 0 1 N N N 27.091 45.744 36.248 -6.292 1.076 1.498 N1 60K 3 60K O1 O1 O 0 1 N N N 26.287 43.497 36.723 -5.699 2.171 -0.633 O1 60K 4 60K C2 C2 C 0 1 Y N N 28.630 45.185 38.780 -4.054 -1.203 -0.049 C2 60K 5 60K N2 N2 N 0 1 N N N 29.419 44.617 42.343 -0.391 -1.478 -0.017 N2 60K 6 60K O2 O2 O 0 1 N N N 25.099 45.445 37.661 -6.689 -0.124 -0.622 O2 60K 7 60K C3 C3 C 0 1 Y N N 29.357 45.121 39.956 -2.788 -1.753 -0.034 C3 60K 8 60K N3 N3 N 0 1 N N N 30.663 44.967 42.438 0.644 -0.708 -0.016 N3 60K 9 60K O3 O3 O 0 1 N N N 29.508 43.994 45.098 1.433 -3.591 0.024 O3 60K 10 60K C4 C4 C 0 1 Y N N 28.778 44.605 41.110 -1.672 -0.925 -0.032 C4 60K 11 60K N4 N4 N 0 1 N N N 31.741 44.074 45.721 3.552 -2.744 0.029 N4 60K 12 60K O4 O4 O 0 1 N N N 35.831 46.747 41.781 4.331 3.492 -0.023 O4 60K 13 60K C5 C5 C 0 1 N N N 31.275 44.783 43.596 1.851 -1.229 -0.001 C5 60K 14 60K O5 O5 O 0 1 N N N 37.280 46.112 43.357 6.495 2.999 0.006 O5 60K 15 60K C6 C6 C 0 1 N N N 30.697 44.217 44.869 2.212 -2.656 0.019 C6 60K 16 60K C7 C7 C 0 1 Y N N 32.929 44.509 45.147 4.145 -1.492 0.023 C7 60K 17 60K C8 C8 C 0 1 Y N N 34.221 44.481 45.658 5.484 -1.105 0.034 C8 60K 18 60K C9 C9 C 0 1 Y N N 35.251 44.978 44.881 5.821 0.229 0.025 C9 60K 19 60K C10 C10 C 0 1 Y N N 35.009 45.494 43.605 4.826 1.212 0.005 C10 60K 20 60K C11 C11 C 0 1 N N N 36.087 46.161 42.831 5.196 2.640 -0.005 C11 60K 21 60K C12 C12 C 0 1 Y N N 33.716 45.476 43.088 3.481 0.837 -0.007 C12 60K 22 60K C13 C13 C 0 1 Y N N 32.664 44.988 43.847 3.145 -0.507 0.003 C13 60K 23 60K C14 C14 C 0 1 Y N N 27.478 44.127 41.067 -1.835 0.455 -0.045 C14 60K 24 60K C15 C15 C 0 1 Y N N 26.740 44.205 39.905 -3.104 0.998 -0.065 C15 60K 25 60K HN4 HN4 H 0 1 N N N 31.666 43.702 46.646 4.044 -3.581 0.042 HN4 60K 26 60K HN1 HN1 H 0 1 N N N 27.154 46.675 36.607 -5.772 1.647 2.085 HN1 60K 27 60K HN1A HN1A H 0 0 N N N 28.011 45.387 36.085 -7.083 0.627 1.834 HN1A 60K 28 60K H2 H2 H 0 1 N N N 29.078 45.586 37.883 -4.922 -1.846 -0.050 H2 60K 29 60K H3 H3 H 0 1 N N N 30.378 45.473 39.977 -2.665 -2.826 -0.024 H3 60K 30 60K HN2 HN2 H 0 1 N N N 28.915 44.353 43.165 -0.278 -2.441 -0.008 HN2 60K 31 60K H8 H8 H 0 1 N N N 34.416 44.079 46.641 6.261 -1.855 0.050 H8 60K 32 60K H9 H9 H 0 1 N N N 36.260 44.967 45.267 6.862 0.518 0.035 H9 60K 33 60K HO5 HO5 H 0 1 N N N 37.889 46.590 42.807 6.689 3.947 -0.002 HO5 60K 34 60K H12 H12 H 0 1 N N N 33.532 45.845 42.090 2.708 1.591 -0.022 H12 60K 35 60K H14 H14 H 0 1 N N N 27.039 43.690 41.951 -0.970 1.102 -0.044 H14 60K 36 60K H15 H15 H 0 1 N N N 25.717 43.859 39.886 -3.231 2.071 -0.079 H15 60K 37 # 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 60K N1 S SING N N 1 60K O1 S DOUB N N 2 60K S O2 DOUB N N 3 60K S C1 SING N N 4 60K C1 C2 DOUB Y N 5 60K C1 C15 SING Y N 6 60K HN1 N1 SING N N 7 60K N1 HN1A SING N N 8 60K H2 C2 SING N N 9 60K C2 C3 SING Y N 10 60K C4 N2 SING N N 11 60K N2 N3 SING N N 12 60K N2 HN2 SING N N 13 60K H3 C3 SING N N 14 60K C3 C4 DOUB Y N 15 60K N3 C5 DOUB N Z 16 60K C6 O3 DOUB N N 17 60K C14 C4 SING Y N 18 60K C6 N4 SING N N 19 60K C7 N4 SING N N 20 60K N4 HN4 SING N N 21 60K O4 C11 DOUB N N 22 60K C5 C13 SING N N 23 60K C5 C6 SING N N 24 60K HO5 O5 SING N N 25 60K C11 O5 SING N N 26 60K C13 C7 DOUB Y N 27 60K C7 C8 SING Y N 28 60K C9 C8 DOUB Y N 29 60K C8 H8 SING N N 30 60K C10 C9 SING Y N 31 60K C9 H9 SING N N 32 60K C11 C10 SING N N 33 60K C12 C10 DOUB Y N 34 60K H12 C12 SING N N 35 60K C12 C13 SING Y N 36 60K C15 C14 DOUB Y N 37 60K C14 H14 SING N N 38 60K H15 C15 SING N N 39 # 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 60K SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)O" 60K InChI InChI 1.03 "InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)" 60K InChIKey InChI 1.03 JHTDQQNFBRWRSP-UHFFFAOYSA-N 60K SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1" 60K SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(O)=O)cc1" 60K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1N/N=C\2/c3cc(ccc3NC2=O)C(=O)O)S(=O)(=O)N" 60K SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O)O)S(=O)(=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 60K "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid" 60K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3Z)-2-oxidanylidene-3-[(4-sulfamoylphenyl)hydrazinylidene]-1H-indole-5-carboxylic 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 60K "Create component" 2011-07-13 RCSB 60K "Initial release" 2013-05-08 RCSB #