data_OFT # _chem_comp.id OFT _chem_comp.name "(3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-13 _chem_comp.pdbx_modified_date 2012-06-08 _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 412.462 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OFT _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 3SAY _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 OFT C1 C1 C 0 1 Y N N -36.877 7.874 -10.742 -3.891 2.641 -0.134 C1 OFT 1 OFT C2 C2 C 0 1 Y N N -37.138 8.334 -9.456 -3.484 1.312 -0.070 C2 OFT 2 OFT C3 C3 C 0 1 Y N N -38.498 8.253 -8.838 -4.432 0.283 -0.046 C3 OFT 3 OFT C4 C4 C 0 1 Y N N -39.509 7.688 -9.604 -5.785 0.609 -0.088 C4 OFT 4 OFT C5 C5 C 0 1 Y N N -39.227 7.230 -10.896 -6.178 1.929 -0.152 C5 OFT 5 OFT C6 C6 C 0 1 Y N N -37.944 7.318 -11.453 -5.237 2.945 -0.169 C6 OFT 6 OFT C7 C7 C 0 1 N N N -36.318 8.964 -8.410 -2.150 0.669 -0.014 C7 OFT 7 OFT C8 C8 C 0 1 N N N -37.237 9.196 -7.285 -2.426 -0.783 0.041 C8 OFT 8 OFT N9 N9 N 0 1 N N N -38.483 8.766 -7.576 -3.785 -0.944 0.020 N9 OFT 9 OFT C10 C10 C 0 1 N N N -36.902 9.813 -5.968 -1.480 -1.797 0.104 C10 OFT 10 OFT C11 C11 C 0 1 Y N N -35.631 10.349 -5.450 -0.021 -1.679 -0.104 C11 OFT 11 OFT C12 C12 C 0 1 Y N N -35.998 10.825 -4.075 0.508 -2.968 0.061 C12 OFT 12 OFT N13 N13 N 0 1 N N N -37.316 10.600 -3.809 -0.526 -3.849 0.352 N13 OFT 13 OFT C14 C14 C 0 1 N N N -37.868 10.010 -4.883 -1.711 -3.217 0.396 C14 OFT 14 OFT C15 C15 C 0 1 Y N N -34.342 10.468 -5.945 0.817 -0.609 -0.404 C15 OFT 15 OFT C16 C16 C 0 1 Y N N -33.373 11.055 -5.126 2.175 -0.821 -0.540 C16 OFT 16 OFT C17 C17 C 0 1 Y N N -33.702 11.499 -3.841 2.700 -2.092 -0.377 C17 OFT 17 OFT C18 C18 C 0 1 Y N N -34.986 11.394 -3.316 1.877 -3.160 -0.079 C18 OFT 18 OFT O19 O19 O 0 1 N N N -39.098 9.667 -4.972 -2.789 -3.732 0.633 O19 OFT 19 OFT N20 N20 N 0 1 N N N -34.991 9.275 -8.473 -0.984 1.256 -0.015 N20 OFT 20 OFT O21 O21 O 0 1 N N N -34.226 9.006 -9.608 -0.902 2.668 -0.073 O21 OFT 21 OFT S22 S22 S 0 1 N N N -31.852 11.240 -5.597 3.241 0.530 -0.920 S22 OFT 22 OFT O23 O23 O 0 1 N N N -31.102 10.138 -5.081 4.398 -0.031 -1.524 O23 OFT 23 OFT O24 O24 O 0 1 N N N -31.347 12.441 -4.995 2.433 1.513 -1.552 O24 OFT 24 OFT N25 N25 N 0 1 N N N -31.656 11.294 -7.125 3.735 1.184 0.518 N25 OFT 25 OFT C26 C26 C 0 1 N N N -32.523 12.161 -7.928 4.951 0.690 1.169 C26 OFT 26 OFT C27 C27 C 0 1 N N N -32.686 11.743 -9.375 6.135 1.577 0.778 C27 OFT 27 OFT C28 C28 C 0 1 N N N -30.571 10.523 -7.751 2.956 2.258 1.140 C28 OFT 28 OFT C29 C29 C 0 1 N N N -31.038 9.171 -8.263 1.989 1.659 2.164 C29 OFT 29 OFT H1 H1 H 0 1 N N N -35.890 7.944 -11.174 -3.156 3.433 -0.153 H1 OFT 30 OFT H4 H4 H 0 1 N N N -40.509 7.602 -9.204 -6.528 -0.175 -0.071 H4 OFT 31 OFT H5 H5 H 0 1 N N N -40.023 6.795 -11.482 -7.229 2.174 -0.184 H5 OFT 32 OFT H6 H6 H 0 1 N N N -37.776 6.948 -12.454 -5.556 3.976 -0.219 H6 OFT 33 OFT HN9 HN9 H 0 1 N N N -39.271 8.816 -6.962 -4.237 -1.802 0.046 HN9 OFT 34 OFT HN13 HN13 H 0 0 N N N -37.791 10.834 -2.960 -0.407 -4.799 0.508 HN13 OFT 35 OFT H15 H15 H 0 1 N N N -34.093 10.117 -6.936 0.407 0.382 -0.531 H15 OFT 36 OFT H17 H17 H 0 1 N N N -32.928 11.941 -3.232 3.763 -2.249 -0.485 H17 OFT 37 OFT H18 H18 H 0 1 N N N -35.194 11.755 -2.320 2.299 -4.146 0.045 H18 OFT 38 OFT H10 H10 H 0 1 N N N -33.332 9.292 -9.463 0.002 3.011 -0.069 H10 OFT 39 OFT H26 H26 H 0 1 N N N -33.521 12.156 -7.465 4.820 0.715 2.251 H26 OFT 40 OFT H12 H12 H 0 1 N N N -32.085 13.170 -7.920 5.143 -0.334 0.850 H12 OFT 41 OFT H27 H27 H 0 1 N N N -33.350 12.453 -9.890 6.266 1.551 -0.304 H27 OFT 42 OFT H27A H27A H 0 0 N N N -31.703 11.738 -9.868 5.943 2.601 1.097 H27A OFT 43 OFT H151 H151 H 0 0 N N N -33.123 10.734 -9.418 7.040 1.209 1.262 H151 OFT 44 OFT H28 H28 H 0 1 N N N -30.178 11.101 -8.601 3.630 2.953 1.641 H28 OFT 45 OFT H28A H28A H 0 0 N N N -29.783 10.358 -7.001 2.391 2.788 0.374 H28A OFT 46 OFT H29 H29 H 0 1 N N N -30.191 8.639 -8.720 1.315 0.964 1.664 H29 OFT 47 OFT H29A H29A H 0 0 N N N -31.434 8.579 -7.425 2.554 1.129 2.931 H29A OFT 48 OFT H29B H29B H 0 0 N N N -31.827 9.317 -9.015 1.410 2.458 2.627 H29B OFT 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 OFT C1 C2 SING Y N 1 OFT C2 C3 DOUB Y N 2 OFT C2 C7 SING N N 3 OFT C3 N9 SING N N 4 OFT C4 C3 SING Y N 5 OFT C5 C4 DOUB Y N 6 OFT C6 C1 DOUB Y N 7 OFT C6 C5 SING Y N 8 OFT C7 C8 SING N N 9 OFT C8 C10 DOUB N Z 10 OFT N9 C8 SING N N 11 OFT C10 C11 SING N N 12 OFT C10 C14 SING N N 13 OFT C11 C12 SING Y N 14 OFT C12 N13 SING N N 15 OFT C12 C18 DOUB Y N 16 OFT C14 N13 SING N N 17 OFT C15 C11 DOUB Y N 18 OFT C15 C16 SING Y N 19 OFT C16 C17 DOUB Y N 20 OFT C17 C18 SING Y N 21 OFT O19 C14 DOUB N N 22 OFT N20 C7 DOUB N E 23 OFT O21 N20 SING N N 24 OFT S22 C16 SING N N 25 OFT S22 O23 DOUB N N 26 OFT S22 O24 DOUB N N 27 OFT N25 S22 SING N N 28 OFT C26 N25 SING N N 29 OFT C27 C26 SING N N 30 OFT C28 N25 SING N N 31 OFT C29 C28 SING N N 32 OFT C1 H1 SING N N 33 OFT C4 H4 SING N N 34 OFT C5 H5 SING N N 35 OFT C6 H6 SING N N 36 OFT N9 HN9 SING N N 37 OFT N13 HN13 SING N N 38 OFT C15 H15 SING N N 39 OFT C17 H17 SING N N 40 OFT C18 H18 SING N N 41 OFT O21 H10 SING N N 42 OFT C26 H26 SING N N 43 OFT C26 H12 SING N N 44 OFT C27 H27 SING N N 45 OFT C27 H27A SING N N 46 OFT C27 H151 SING N N 47 OFT C28 H28 SING N N 48 OFT C28 H28A SING N N 49 OFT C29 H29 SING N N 50 OFT C29 H29A SING N N 51 OFT C29 H29B SING N N 52 # 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 OFT SMILES ACDLabs 12.01 "O=S(=O)(c1cc\2c(cc1)NC(=O)C/2=C4\C(=N\O)\c3ccccc3N4)N(CC)CC" OFT InChI InChI 1.03 "InChI=1S/C20H20N4O4S/c1-3-24(4-2)29(27,28)12-9-10-16-14(11-12)17(20(25)22-16)19-18(23-26)13-7-5-6-8-15(13)21-19/h5-11,21,26H,3-4H2,1-2H3,(H,22,25)/b19-17-,23-18+" OFT InChIKey InChI 1.03 ZZYLNEHSVPINPK-LCLDVOFVSA-N OFT SMILES_CANONICAL CACTVS 3.370 "CCN(CC)[S](=O)(=O)c1ccc2NC(=O)C(=C/3Nc4ccccc4C/3=N/O)/c2c1" OFT SMILES CACTVS 3.370 "CCN(CC)[S](=O)(=O)c1ccc2NC(=O)C(=C3Nc4ccccc4C3=NO)c2c1" OFT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCN(CC)S(=O)(=O)c1ccc2c(c1)/C(=C/3\C(=N\O)\c4ccccc4N3)/C(=O)N2" OFT SMILES "OpenEye OEToolkits" 1.7.2 "CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)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 OFT "SYSTEMATIC NAME" ACDLabs 12.01 "(3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide" OFT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(3Z)-N,N-diethyl-3-[(3E)-3-hydroxyimino-1H-indol-2-ylidene]-2-oxidanylidene-1H-indole-5-sulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OFT "Create component" 2011-06-13 RCSB #