data_62K # _chem_comp.id 62K _chem_comp.name "2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 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 2011-07-15 _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 416.451 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 62K _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 3SRO _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 62K N1 N1 N 0 1 N N N -11.935 -9.803 -11.678 -0.757 1.224 -0.004 N1 62K 1 62K S1 S1 S 0 1 N N N -6.744 -10.285 -7.456 -6.705 -1.778 0.109 S1 62K 2 62K N2 N2 N 0 1 N N N -10.871 -10.472 -11.662 -1.939 1.740 0.020 N2 62K 3 62K N3 N3 N 0 1 N N N -7.236 -9.405 -6.195 -7.127 -2.071 -1.466 N3 62K 4 62K N5 N5 N 0 1 N N N -13.488 -9.987 -14.845 1.614 3.867 -0.043 N5 62K 5 62K CAA CAA C 0 1 N N N -14.485 -4.784 -8.464 8.387 -1.595 1.115 CAA 62K 6 62K CAB CAB C 0 1 N N N -15.640 -6.831 -7.579 8.543 -3.629 -0.328 CAB 62K 7 62K OAD OAD O 0 1 N N N -17.611 -6.023 -11.934 3.783 -2.032 -0.103 OAD 62K 8 62K OAE OAE O 0 1 N N N -11.642 -11.177 -14.200 -0.642 4.212 0.002 OAE 62K 9 62K OAF OAF O 0 1 N N N -6.354 -11.655 -7.026 -7.761 -1.011 0.671 OAF 62K 10 62K OAG OAG O 0 1 N N N -5.576 -9.653 -8.097 -6.277 -3.022 0.647 OAG 62K 11 62K CAH CAH C 0 1 Y N N -8.986 -11.437 -10.597 -4.336 1.465 0.066 CAH 62K 12 62K CAI CAI C 0 1 Y N N -9.942 -9.400 -9.733 -2.908 -0.470 0.032 CAI 62K 13 62K CAJ CAJ C 0 1 Y N N -8.009 -11.412 -9.584 -5.445 0.642 0.085 CAJ 62K 14 62K CAK CAK C 0 1 Y N N -8.979 -9.363 -8.722 -4.021 -1.287 0.062 CAK 62K 15 62K CAL CAL C 0 1 Y N N -16.168 -7.573 -13.879 4.497 1.485 -0.106 CAL 62K 16 62K CAM CAM C 0 1 Y N N -15.481 -8.476 -14.703 3.867 2.707 -0.090 CAM 62K 17 62K CAN CAN C 0 1 Y N N -14.586 -8.049 -12.073 2.356 0.362 -0.068 CAN 62K 18 62K CAO CAO C 0 1 N N N -16.737 -5.496 -9.409 6.385 -2.381 -0.156 CAO 62K 19 62K OAS OAS O 0 1 N N N -16.006 -6.321 -10.363 5.780 -1.061 -0.139 OAS 62K 20 62K CAT CAT C 0 1 N N N -16.521 -6.491 -11.604 4.434 -1.006 -0.113 CAT 62K 21 62K CAU CAU C 0 1 Y N N -9.992 -10.479 -10.639 -3.062 0.911 0.040 CAU 62K 22 62K CAV CAV C 0 1 Y N N -15.736 -7.400 -12.553 3.750 0.301 -0.095 CAV 62K 23 62K CAW CAW C 0 1 Y N N -8.009 -10.366 -8.655 -5.288 -0.732 0.083 CAW 62K 24 62K CAX CAX C 0 1 N N N -12.569 -10.397 -13.960 0.329 3.477 -0.019 CAX 62K 25 62K CAY CAY C 0 1 N N N -12.761 -9.748 -12.744 0.300 2.005 -0.023 CAY 62K 26 62K CAZ CAZ C 0 1 Y N N -14.326 -9.124 -14.229 2.475 2.781 -0.062 CAZ 62K 27 62K CBA CBA C 0 1 Y N N -13.875 -8.913 -12.924 1.724 1.595 -0.052 CBA 62K 28 62K CBB CBB C 0 1 N N N -15.854 -5.433 -8.152 7.908 -2.244 -0.185 CBB 62K 29 62K HN2 HN2 H 0 1 N N N -10.662 -11.036 -12.461 -2.048 2.704 0.025 HN2 62K 30 62K HN3 HN3 H 0 1 N N N -6.506 -9.363 -5.512 -6.609 -1.680 -2.187 HN3 62K 31 62K HN3A HN3A H 0 0 N N N -7.459 -8.480 -6.501 -7.891 -2.633 -1.667 HN3A 62K 32 62K HN5 HN5 H 0 1 N N N -13.544 -10.272 -15.802 1.903 4.793 -0.049 HN5 62K 33 62K HAA HAA H 0 1 N N N -14.642 -3.777 -8.877 7.935 -0.608 1.217 HAA 62K 34 62K HAAA HAAA H 0 0 N N N -13.894 -4.713 -7.539 8.095 -2.217 1.961 HAAA 62K 35 62K HAAB HAAB H 0 0 N N N -13.946 -5.401 -9.198 9.473 -1.497 1.094 HAAB 62K 36 62K HAB HAB H 0 1 N N N -16.615 -7.290 -7.358 8.251 -4.251 0.518 HAB 62K 37 62K HABA HABA H 0 0 N N N -15.101 -7.449 -8.312 8.202 -4.091 -1.254 HABA 62K 38 62K HABB HABB H 0 0 N N N -15.049 -6.761 -6.654 9.628 -3.531 -0.349 HABB 62K 39 62K HAH HAH H 0 1 N N N -8.953 -12.210 -11.351 -4.459 2.538 0.067 HAH 62K 40 62K HAI HAI H 0 1 N N N -10.655 -8.594 -9.822 -1.919 -0.904 0.016 HAI 62K 41 62K HAJ HAJ H 0 1 N N N -7.266 -12.193 -9.524 -6.435 1.072 0.101 HAJ 62K 42 62K HAK HAK H 0 1 N N N -8.984 -8.563 -7.996 -3.902 -2.360 0.068 HAK 62K 43 62K HAL HAL H 0 1 N N N -17.015 -7.020 -14.257 5.576 1.438 -0.127 HAL 62K 44 62K HAM HAM H 0 1 N N N -15.839 -8.674 -15.702 4.453 3.614 -0.099 HAM 62K 45 62K HAN HAN H 0 1 N N N -14.251 -7.886 -11.059 1.772 -0.547 -0.060 HAN 62K 46 62K HAO HAO H 0 1 N N N -16.908 -4.488 -9.816 6.087 -2.929 0.739 HAO 62K 47 62K HAOA HAOA H 0 0 N N N -17.715 -5.943 -9.176 6.052 -2.923 -1.041 HAOA 62K 48 62K HBB HBB H 0 1 N N N -16.375 -4.812 -7.408 8.201 -1.621 -1.031 HBB 62K 49 # 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 62K CAY N1 DOUB N Z 1 62K N1 N2 SING N N 2 62K CAW S1 SING N N 3 62K OAG S1 DOUB N N 4 62K S1 OAF DOUB N N 5 62K S1 N3 SING N N 6 62K N2 CAU SING N N 7 62K N2 HN2 SING N N 8 62K N3 HN3 SING N N 9 62K N3 HN3A SING N N 10 62K N5 CAZ SING N N 11 62K N5 CAX SING N N 12 62K N5 HN5 SING N N 13 62K CAA CBB SING N N 14 62K CAA HAA SING N N 15 62K CAA HAAA SING N N 16 62K CAA HAAB SING N N 17 62K CBB CAB SING N N 18 62K CAB HAB SING N N 19 62K CAB HABA SING N N 20 62K CAB HABB SING N N 21 62K OAD CAT DOUB N N 22 62K OAE CAX DOUB N N 23 62K CAU CAH DOUB Y N 24 62K CAH CAJ SING Y N 25 62K CAH HAH SING N N 26 62K CAU CAI SING Y N 27 62K CAI CAK DOUB Y N 28 62K CAI HAI SING N N 29 62K CAJ CAW DOUB Y N 30 62K CAJ HAJ SING N N 31 62K CAK CAW SING Y N 32 62K CAK HAK SING N N 33 62K CAM CAL DOUB Y N 34 62K CAL CAV SING Y N 35 62K CAL HAL SING N N 36 62K CAM CAZ SING Y N 37 62K CAM HAM SING N N 38 62K CBA CAN SING Y N 39 62K CAV CAN DOUB Y N 40 62K CAN HAN SING N N 41 62K OAS CAO SING N N 42 62K CAO CBB SING N N 43 62K CAO HAO SING N N 44 62K CAO HAOA SING N N 45 62K CAT OAS SING N N 46 62K CAV CAT SING N N 47 62K CAX CAY SING N N 48 62K CBA CAY SING N N 49 62K CAZ CBA DOUB Y N 50 62K CBB HBB SING N N 51 # 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 62K SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)OCC(C)C" 62K InChI InChI 1.03 "InChI=1S/C19H20N4O5S/c1-11(2)10-28-19(25)12-3-8-16-15(9-12)17(18(24)21-16)23-22-13-4-6-14(7-5-13)29(20,26)27/h3-9,11,22H,10H2,1-2H3,(H2,20,26,27)(H,21,23,24)" 62K InChIKey InChI 1.03 JQMQQPJLUPJHES-UHFFFAOYSA-N 62K SMILES_CANONICAL CACTVS 3.370 "CC(C)COC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)[S](N)(=O)=O)c2c1" 62K SMILES CACTVS 3.370 "CC(C)COC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)[S](N)(=O)=O)c2c1" 62K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)COC(=O)c1ccc2c(c1)/C(=N/Nc3ccc(cc3)S(=O)(=O)N)/C(=O)N2" 62K SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)COC(=O)c1ccc2c(c1)C(=NNc3ccc(cc3)S(=O)(=O)N)C(=O)N2" # 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 62K "SYSTEMATIC NAME" ACDLabs 12.01 "2-methylpropyl (3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylate" 62K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-methylpropyl (3Z)-2-oxidanylidene-3-[(4-sulfamoylphenyl)hydrazinylidene]-1H-indole-5-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 62K "Create component" 2011-07-15 RCSB 62K "Initial release" 2013-05-08 RCSB #