data_EF6 # _chem_comp.id EF6 _chem_comp.name "N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 Cl N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Indisulam _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 385.846 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EF6 _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 6Q0W _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 EF6 N N1 N 0 1 N N N 8.646 18.169 9.251 1.357 2.278 0.622 N EF6 1 EF6 C C1 C 0 1 Y N N 8.352 19.307 8.442 1.962 1.297 -0.170 C EF6 2 EF6 O O1 O 0 1 N N N 7.517 18.629 11.402 0.066 3.384 -1.167 O EF6 3 EF6 C1 C2 C 0 1 Y N N 8.213 19.147 7.058 2.675 0.255 0.426 C1 EF6 4 EF6 C10 C3 C 0 1 Y N N 10.928 20.991 12.483 -2.357 -0.134 -1.121 C10 EF6 5 EF6 C11 C4 C 0 1 Y N N 12.212 20.621 12.109 -3.089 -0.465 0.004 C11 EF6 6 EF6 C12 C5 C 0 1 Y N N 12.438 19.451 11.399 -2.908 0.240 1.179 C12 EF6 7 EF6 C13 C6 C 0 1 Y N N 11.366 18.651 11.043 -1.994 1.276 1.229 C13 EF6 8 EF6 C2 C7 C 0 1 Y N N 7.942 20.236 6.206 3.271 -0.724 -0.386 C2 EF6 9 EF6 C3 C8 C 0 1 Y N N 7.873 19.735 4.858 3.933 -1.661 0.525 C3 EF6 10 EF6 C4 C9 C 0 1 Y N N 8.089 18.365 4.975 3.711 -1.217 1.774 C4 EF6 11 EF6 C5 C10 C 0 1 Y N N 7.796 21.510 6.755 3.146 -0.648 -1.776 C5 EF6 12 EF6 C6 C11 C 0 1 Y N N 7.927 21.678 8.127 2.444 0.378 -2.342 C6 EF6 13 EF6 C7 C12 C 0 1 Y N N 8.202 20.599 8.961 1.852 1.351 -1.548 C7 EF6 14 EF6 C8 C13 C 0 1 Y N N 10.081 19.029 11.400 -1.262 1.607 0.105 C8 EF6 15 EF6 C9 C14 C 0 1 Y N N 9.856 20.190 12.127 -1.439 0.898 -1.069 C9 EF6 16 EF6 N1 N2 N 0 1 Y N N 8.294 18.017 6.281 2.961 -0.073 1.735 N1 EF6 17 EF6 N2 N3 N 0 1 N N N 13.963 21.409 14.059 -3.447 -3.171 0.358 N2 EF6 18 EF6 O1 O2 O 0 1 N N N 13.122 23.023 12.421 -5.195 -1.542 0.975 O1 EF6 19 EF6 O2 O3 O 0 1 N N N 14.695 21.251 11.726 -4.620 -1.932 -1.425 O2 EF6 20 EF6 O3 O4 O 0 1 N N N 9.017 16.680 11.165 -0.508 3.774 1.234 O3 EF6 21 EF6 S S1 S 0 1 N N N 8.715 18.048 10.879 -0.097 2.928 0.169 S EF6 22 EF6 S1 S2 S 0 1 N N N 13.575 21.666 12.524 -4.253 -1.786 -0.060 S1 EF6 23 EF6 CL CL1 CL 0 0 N N N 7.609 20.768 3.477 4.833 -3.076 0.077 CL EF6 24 EF6 H1 H1 H 0 1 N N N 7.963 17.490 8.981 1.787 2.574 1.440 H1 EF6 25 EF6 H2 H2 H 0 1 N N N 10.766 21.897 13.048 -2.499 -0.685 -2.039 H2 EF6 26 EF6 H3 H3 H 0 1 N N N 13.443 19.166 11.126 -3.480 -0.019 2.057 H3 EF6 27 EF6 H4 H4 H 0 1 N N N 11.530 17.738 10.490 -1.853 1.827 2.147 H4 EF6 28 EF6 H5 H5 H 0 1 N N N 8.094 17.672 4.147 4.071 -1.693 2.674 H5 EF6 29 EF6 H6 H6 H 0 1 N N N 7.583 22.357 6.119 3.603 -1.400 -2.403 H6 EF6 30 EF6 H7 H7 H 0 1 N N N 7.813 22.663 8.554 2.349 0.434 -3.417 H7 EF6 31 EF6 H8 H8 H 0 1 N N N 8.301 20.760 10.024 1.297 2.154 -2.010 H8 EF6 32 EF6 H9 H9 H 0 1 N N N 8.852 20.467 12.413 -0.867 1.157 -1.948 H9 EF6 33 EF6 H10 H10 H 0 1 N N N 8.473 17.092 6.616 2.673 0.432 2.511 H10 EF6 34 EF6 H11 H11 H 0 1 N N N 13.203 21.688 14.647 -2.504 -3.135 0.578 H11 EF6 35 EF6 H12 H12 H 0 1 N N N 14.152 20.437 14.197 -3.919 -4.018 0.382 H12 EF6 36 # # 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 EF6 CL C3 SING N N 1 EF6 C3 C4 DOUB Y N 2 EF6 C3 C2 SING Y N 3 EF6 C4 N1 SING Y N 4 EF6 C2 C5 DOUB Y N 5 EF6 C2 C1 SING Y N 6 EF6 N1 C1 SING Y N 7 EF6 C5 C6 SING Y N 8 EF6 C1 C DOUB Y N 9 EF6 C6 C7 DOUB Y N 10 EF6 C C7 SING Y N 11 EF6 C N SING N N 12 EF6 N S SING N N 13 EF6 S O3 DOUB N N 14 EF6 S C8 SING N N 15 EF6 S O DOUB N N 16 EF6 C13 C12 DOUB Y N 17 EF6 C13 C8 SING Y N 18 EF6 C12 C11 SING Y N 19 EF6 C8 C9 DOUB Y N 20 EF6 O2 S1 DOUB N N 21 EF6 C11 C10 DOUB Y N 22 EF6 C11 S1 SING N N 23 EF6 C9 C10 SING Y N 24 EF6 O1 S1 DOUB N N 25 EF6 S1 N2 SING N N 26 EF6 N H1 SING N N 27 EF6 C10 H2 SING N N 28 EF6 C12 H3 SING N N 29 EF6 C13 H4 SING N N 30 EF6 C4 H5 SING N N 31 EF6 C5 H6 SING N N 32 EF6 C6 H7 SING N N 33 EF6 C7 H8 SING N N 34 EF6 C9 H9 SING N N 35 EF6 N1 H10 SING N N 36 EF6 N2 H11 SING N N 37 EF6 N2 H12 SING N N 38 # # 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 EF6 SMILES ACDLabs 12.01 "N(S(=O)(c1ccc(cc1)S(N)(=O)=O)=O)c2cccc3c2ncc3Cl" EF6 InChI InChI 1.03 "InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)" EF6 InChIKey InChI 1.03 SETFNECMODOHTO-UHFFFAOYSA-N EF6 SMILES_CANONICAL CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc3c(Cl)c[nH]c23" EF6 SMILES CACTVS 3.385 "N[S](=O)(=O)c1ccc(cc1)[S](=O)(=O)Nc2cccc3c(Cl)c[nH]c23" EF6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O)N)Cl" EF6 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc2c(c[nH]c2c(c1)NS(=O)(=O)c3ccc(cc3)S(=O)(=O)N)Cl" # # 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 EF6 "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-(3-chloro-1H-indol-7-yl)benzene-1,4-disulfonamide" EF6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}1-(3-chloranyl-1~{H}-indol-7-yl)benzene-1,4-disulfonamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EF6 "Create component" 2019-08-05 RCSB EF6 "Modify synonyms" 2019-09-05 RCSB EF6 "Initial release" 2019-11-13 RCSB EF6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EF6 _pdbx_chem_comp_synonyms.name Indisulam _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##