data_61K # _chem_comp.id 61K _chem_comp.name "(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 N7 O4 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 453.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 61K _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 3SRM _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 61K N1 N1 N 0 1 Y N N -13.530 -7.153 -6.661 9.809 -3.043 -0.520 N1 61K 1 61K S1 S1 S 0 1 N N N -6.721 -10.436 -7.301 -7.193 -2.542 0.057 S1 61K 2 61K N2 N2 N 0 1 Y N N -14.838 -5.470 -6.368 8.235 -2.612 0.892 N2 61K 3 61K N3 N3 N 0 1 N N N -15.862 -6.213 -10.293 4.992 0.282 0.002 N3 61K 4 61K N4 N4 N 0 1 N N N -13.461 -10.225 -14.620 0.049 4.433 -0.000 N4 61K 5 61K N5 N5 N 0 1 N N N -11.869 -10.047 -11.485 -1.840 1.427 0.018 N5 61K 6 61K N6 N6 N 0 1 N N N -7.246 -9.593 -6.007 -7.532 -2.908 -1.523 N6 61K 7 61K N8 N8 N 0 1 N N N -10.816 -10.721 -11.496 -3.093 1.734 0.021 N8 61K 8 61K OAB OAB O 0 1 N N N -17.626 -6.394 -11.707 3.188 -1.014 0.011 OAB 61K 9 61K OAC OAC O 0 1 N N N -11.638 -11.450 -14.018 -2.234 4.390 0.007 OAC 61K 10 61K OAD OAD O 0 1 N N N -6.320 -11.831 -6.944 -8.373 -1.963 0.597 OAD 61K 11 61K OAE OAE O 0 1 N N N -5.564 -9.747 -7.946 -6.569 -3.693 0.610 OAE 61K 12 61K CAF CAF C 0 1 Y N N -9.896 -9.611 -9.602 -5.409 1.057 0.031 CAF 61K 13 61K CAG CAG C 0 1 Y N N -8.922 -11.670 -10.408 -3.672 -0.608 0.032 CAG 61K 14 61K CAH CAH C 0 1 Y N N -8.916 -9.526 -8.612 -6.361 0.057 0.038 CAH 61K 15 61K CAI CAI C 0 1 Y N N -7.946 -11.611 -9.400 -4.631 -1.602 0.050 CAI 61K 16 61K CAJ CAJ C 0 1 Y N N -16.068 -7.761 -13.604 3.294 2.574 -0.003 CAJ 61K 17 61K CAK CAK C 0 1 Y N N -15.389 -8.654 -14.439 2.466 3.672 -0.005 CAK 61K 18 61K CAL CAL C 0 1 Y N N -13.689 -6.019 -5.982 9.167 -3.473 0.588 CAL 61K 19 61K CAM CAM C 0 1 Y N N -14.586 -7.311 -7.459 9.228 -1.860 -0.891 CAM 61K 20 61K CAN CAN C 0 1 Y N N -14.486 -8.256 -11.825 1.375 1.105 0.009 CAN 61K 21 61K CAO CAO C 0 1 N N N -16.547 -5.318 -9.334 5.882 -0.882 0.005 CAO 61K 22 61K CAP CAP C 0 1 N N N -16.728 -6.035 -7.991 7.337 -0.411 -0.000 CAP 61K 23 61K CAW CAW C 0 1 N N N -16.452 -6.635 -11.407 3.655 0.109 0.006 CAW 61K 24 61K CAX CAX C 0 1 Y N N -9.914 -10.690 -10.498 -4.058 0.727 0.028 CAX 61K 25 61K CAY CAY C 0 1 Y N N -15.635 -7.587 -12.289 2.759 1.282 0.003 CAY 61K 26 61K CAZ CAZ C 0 1 Y N N -15.392 -6.267 -7.284 8.253 -1.608 0.002 CAZ 61K 27 61K CBA CBA C 0 1 Y N N -7.952 -10.531 -8.514 -5.973 -1.270 0.047 CBA 61K 28 61K CBB CBB C 0 1 N N N -12.535 -10.642 -13.755 -1.152 3.831 0.007 CBB 61K 29 61K CBC CBC C 0 1 N N N -12.729 -10.020 -12.519 -0.930 2.375 0.011 CBC 61K 30 61K CBD CBD C 0 1 Y N N -14.250 -9.326 -13.993 1.082 3.510 0.000 CBD 61K 31 61K CBE CBE C 0 1 Y N N -13.788 -9.122 -12.688 0.543 2.214 0.007 CBE 61K 32 61K HN3 HN3 H 0 1 N N N -14.927 -6.509 -10.097 5.365 1.178 -0.002 HN3 61K 33 61K HN4 HN4 H 0 1 N N N -13.555 -10.526 -15.569 0.176 5.395 -0.008 HN4 61K 34 61K HN6 HN6 H 0 1 N N N -6.521 -9.550 -5.320 -7.076 -2.437 -2.238 HN6 61K 35 61K HN6A HN6A H 0 0 N N N -7.491 -8.666 -6.290 -8.186 -3.592 -1.732 HN6A 61K 36 61K HN8 HN8 H 0 1 N N N -10.636 -11.311 -12.283 -3.363 2.666 0.018 HN8 61K 37 61K HAF HAF H 0 1 N N N -10.647 -8.839 -9.679 -5.712 2.093 0.024 HAF 61K 38 61K HAG HAG H 0 1 N N N -8.906 -12.481 -11.121 -2.624 -0.868 0.034 HAG 61K 39 61K HAH HAH H 0 1 N N N -8.904 -8.690 -7.928 -7.411 0.312 0.036 HAH 61K 40 61K HAI HAI H 0 1 N N N -7.202 -12.389 -9.311 -4.332 -2.640 0.066 HAI 61K 41 61K HAJ HAJ H 0 1 N N N -16.920 -7.211 -13.974 4.365 2.711 -0.007 HAJ 61K 42 61K HAK HAK H 0 1 N N N -15.751 -8.826 -15.442 2.890 4.666 -0.010 HAK 61K 43 61K HAL HAL H 0 1 N N N -13.007 -5.616 -5.248 9.389 -4.379 1.132 HAL 61K 44 61K HAM HAM H 0 1 N N N -14.757 -8.140 -8.129 9.500 -1.247 -1.738 HAM 61K 45 61K HAN HAN H 0 1 N N N -14.142 -8.106 -10.812 0.954 0.110 0.014 HAN 61K 46 61K HAO HAO H 0 1 N N N -15.941 -4.412 -9.185 5.696 -1.479 0.897 HAO 61K 47 61K HAOA HAOA H 0 0 N N N -17.533 -5.041 -9.735 5.692 -1.485 -0.883 HAOA 61K 48 61K HAP HAP H 0 1 N N N -17.366 -5.415 -7.344 7.523 0.187 -0.893 HAP 61K 49 61K HAPA HAPA H 0 0 N N N -17.204 -7.010 -8.174 7.527 0.193 0.887 HAPA 61K 50 61K HN1 HN1 H 0 1 N N N -12.753 -7.778 -6.585 10.546 -3.488 -0.968 HN1 61K 51 # 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 61K CAM N1 SING Y N 1 61K N1 CAL SING Y N 2 61K CBA S1 SING N N 3 61K OAE S1 DOUB N N 4 61K S1 OAD DOUB N N 5 61K S1 N6 SING N N 6 61K CAZ N2 SING Y N 7 61K N2 CAL DOUB Y N 8 61K CAW N3 SING N N 9 61K N3 CAO SING N N 10 61K N3 HN3 SING N N 11 61K N4 CBD SING N N 12 61K N4 CBB SING N N 13 61K N4 HN4 SING N N 14 61K CBC N5 DOUB N Z 15 61K N8 N5 SING N N 16 61K N6 HN6 SING N N 17 61K N6 HN6A SING N N 18 61K N8 CAX SING N N 19 61K N8 HN8 SING N N 20 61K OAB CAW DOUB N N 21 61K OAC CBB DOUB N N 22 61K CAX CAF DOUB Y N 23 61K CAF CAH SING Y N 24 61K CAF HAF SING N N 25 61K CAX CAG SING Y N 26 61K CAG CAI DOUB Y N 27 61K CAG HAG SING N N 28 61K CAH CBA DOUB Y N 29 61K CAH HAH SING N N 30 61K CAI CBA SING Y N 31 61K CAI HAI SING N N 32 61K CAK CAJ DOUB Y N 33 61K CAJ CAY SING Y N 34 61K CAJ HAJ SING N N 35 61K CAK CBD SING Y N 36 61K CAK HAK SING N N 37 61K CAL HAL SING N N 38 61K CAM CAZ DOUB Y N 39 61K CAM HAM SING N N 40 61K CBE CAN SING Y N 41 61K CAY CAN DOUB Y N 42 61K CAN HAN SING N N 43 61K CAO CAP SING N N 44 61K CAO HAO SING N N 45 61K CAO HAOA SING N N 46 61K CAP CAZ SING N N 47 61K CAP HAP SING N N 48 61K CAP HAPA SING N N 49 61K CAY CAW SING N N 50 61K CBB CBC SING N N 51 61K CBE CBC SING N N 52 61K CBD CBE DOUB Y N 53 61K N1 HN1 SING N N 54 # 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 61K SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)NCCc4ncnc4" 61K InChI InChI 1.03 "InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)" 61K InChIKey InChI 1.03 CQSUILWVYSOEJC-UHFFFAOYSA-N 61K SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1" 61K SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1" 61K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1N/N=C\2/c3cc(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)S(=O)(=O)N" 61K SMILES "OpenEye OEToolkits" 1.7.2 "c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)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 61K "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide" 61K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxidanylidene-3-[(4-sulfamoylphenyl)hydrazinylidene]-1H-indole-5-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 61K "Create component" 2011-07-13 RCSB 61K "Initial release" 2013-05-08 RCSB #