data_E0A # _chem_comp.id E0A _chem_comp.name "N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-10 _chem_comp.pdbx_modified_date 2016-01-08 _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 332.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0A _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 5CY9 _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 E0A CAW C1 C 0 1 N N N -8.873 24.291 -6.491 5.795 2.273 2.310 CAW E0A 1 E0A CAV C2 C 0 1 N N N -8.515 22.956 -7.003 4.482 1.497 2.183 CAV E0A 2 E0A CAS C3 C 0 1 N N N -7.081 22.818 -6.558 4.372 0.908 0.775 CAS E0A 3 E0A CAR C4 C 0 1 N N N -6.764 21.376 -6.909 3.060 0.132 0.648 CAR E0A 4 E0A SAQ S1 S 0 1 N N N -4.988 21.177 -6.639 2.929 -0.566 -1.021 SAQ E0A 5 E0A OAT O1 O 0 1 N N N -4.663 19.778 -7.097 2.757 0.467 -1.982 OAT E0A 6 E0A OAU O2 O 0 1 N N N -4.267 22.238 -7.456 3.897 -1.588 -1.211 OAU E0A 7 E0A NAP N1 N 0 1 N N N -4.615 21.381 -5.105 1.481 -1.369 -1.021 NAP E0A 8 E0A CAC C5 C 0 1 Y N N -5.310 20.729 -4.100 0.301 -0.675 -0.775 CAC E0A 9 E0A CAB C6 C 0 1 Y N N -5.728 19.385 -4.180 0.132 0.625 -1.226 CAB E0A 10 E0A CAA C7 C 0 1 Y N N -6.422 18.807 -3.092 -1.030 1.359 -1.003 CAA E0A 11 E0A CAF C8 C 0 1 Y N N -6.661 19.553 -1.962 -2.084 0.797 -0.304 CAF E0A 12 E0A CAE C9 C 0 1 Y N N -6.246 20.812 -1.886 -1.905 -0.506 0.143 CAE E0A 13 E0A CAD C10 C 0 1 Y N N -5.593 21.456 -2.896 -0.760 -1.278 -0.064 CAD E0A 14 E0A CAG C11 C 0 1 Y N N -5.203 22.793 -2.602 -0.759 -2.580 0.455 CAG E0A 15 E0A CAH C12 C 0 1 Y N N -5.553 23.363 -1.359 -1.877 -3.030 1.130 CAH E0A 16 E0A CAI C13 C 0 1 Y N N -6.218 22.602 -0.378 -3.012 -2.247 1.322 CAI E0A 17 E0A CAJ C14 C 0 1 Y N N -6.589 21.337 -0.662 -3.044 -0.952 0.832 CAJ E0A 18 E0A CAL C15 C 0 1 N N N -7.235 20.359 0.016 -3.965 0.188 0.784 CAL E0A 19 E0A OAM O3 O 0 1 N N N -7.812 20.397 1.131 -5.081 0.227 1.268 OAM E0A 20 E0A NAK N2 N 0 1 N N N -7.311 19.268 -0.797 -3.354 1.194 0.104 NAK E0A 21 E0A CAN C16 C 0 1 N N N -7.969 18.057 -0.392 -3.947 2.507 -0.161 CAN E0A 22 E0A CAO C17 C 0 1 N N N -9.363 18.081 -0.970 -4.706 2.466 -1.488 CAO E0A 23 E0A H1 H1 H 0 1 N N N -9.917 24.518 -6.754 5.873 2.692 3.313 H1 E0A 24 E0A H2 H2 H 0 1 N N N -8.759 24.307 -5.397 6.633 1.600 2.132 H2 E0A 25 E0A H3 H3 H 0 1 N N N -8.210 25.045 -6.939 5.813 3.079 1.577 H3 E0A 26 E0A H4 H4 H 0 1 N N N -8.598 22.914 -8.099 4.464 0.691 2.917 H4 E0A 27 E0A H5 H5 H 0 1 N N N -9.148 22.175 -6.557 3.644 2.170 2.362 H5 E0A 28 E0A H6 H6 H 0 1 N N N -6.427 23.513 -7.105 4.390 1.714 0.042 H6 E0A 29 E0A H7 H7 H 0 1 N N N -6.982 22.995 -5.477 5.211 0.235 0.596 H7 E0A 30 E0A H8 H8 H 0 1 N N N -7.016 21.174 -7.961 3.041 -0.674 1.381 H8 E0A 31 E0A H9 H9 H 0 1 N N N -7.329 20.691 -6.259 2.221 0.805 0.827 H9 E0A 32 E0A H10 H10 H 0 1 N N N -3.658 21.109 -5.009 1.456 -2.323 -1.193 H10 E0A 33 E0A H11 H11 H 0 1 N N N -5.520 18.802 -5.065 0.938 1.089 -1.774 H11 E0A 34 E0A H12 H12 H 0 1 N N N -6.763 17.784 -3.148 -1.108 2.370 -1.376 H12 E0A 35 E0A H13 H13 H 0 1 N N N -4.643 23.367 -3.325 0.101 -3.221 0.328 H13 E0A 36 E0A H14 H14 H 0 1 N N N -5.308 24.395 -1.158 -1.870 -4.035 1.527 H14 E0A 37 E0A H15 H15 H 0 1 N N N -6.429 23.027 0.592 -3.862 -2.645 1.857 H15 E0A 38 E0A H16 H16 H 0 1 N N N -8.019 18.006 0.706 -4.636 2.763 0.644 H16 E0A 39 E0A H17 H17 H 0 1 N N N -7.419 17.185 -0.775 -3.158 3.257 -0.216 H17 E0A 40 E0A H18 H18 H 0 1 N N N -9.897 17.165 -0.678 -5.147 3.443 -1.685 H18 E0A 41 E0A H19 H19 H 0 1 N N N -9.904 18.959 -0.586 -4.016 2.209 -2.293 H19 E0A 42 E0A H20 H20 H 0 1 N N N -9.304 18.137 -2.067 -5.495 1.715 -1.433 H20 E0A 43 # 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 E0A OAU SAQ DOUB N N 1 E0A OAT SAQ DOUB N N 2 E0A CAV CAS SING N N 3 E0A CAV CAW SING N N 4 E0A CAR SAQ SING N N 5 E0A CAR CAS SING N N 6 E0A SAQ NAP SING N N 7 E0A NAP CAC SING N N 8 E0A CAB CAC DOUB Y N 9 E0A CAB CAA SING Y N 10 E0A CAC CAD SING Y N 11 E0A CAA CAF DOUB Y N 12 E0A CAD CAG DOUB Y N 13 E0A CAD CAE SING Y N 14 E0A CAG CAH SING Y N 15 E0A CAF CAE SING Y N 16 E0A CAF NAK SING N N 17 E0A CAE CAJ DOUB Y N 18 E0A CAH CAI DOUB Y N 19 E0A CAO CAN SING N N 20 E0A NAK CAN SING N N 21 E0A NAK CAL SING N N 22 E0A CAJ CAI SING Y N 23 E0A CAJ CAL SING N N 24 E0A CAL OAM DOUB N N 25 E0A CAW H1 SING N N 26 E0A CAW H2 SING N N 27 E0A CAW H3 SING N N 28 E0A CAV H4 SING N N 29 E0A CAV H5 SING N N 30 E0A CAS H6 SING N N 31 E0A CAS H7 SING N N 32 E0A CAR H8 SING N N 33 E0A CAR H9 SING N N 34 E0A NAP H10 SING N N 35 E0A CAB H11 SING N N 36 E0A CAA H12 SING N N 37 E0A CAG H13 SING N N 38 E0A CAH H14 SING N N 39 E0A CAI H15 SING N N 40 E0A CAN H16 SING N N 41 E0A CAN H17 SING N N 42 E0A CAO H18 SING N N 43 E0A CAO H19 SING N N 44 E0A CAO H20 SING N N 45 # 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 E0A SMILES ACDLabs 12.01 "CCCCS(Nc1c3c2c(cc1)N(C(c2ccc3)=O)CC)(=O)=O" E0A InChI InChI 1.03 "InChI=1S/C17H20N2O3S/c1-3-5-11-23(21,22)18-14-9-10-15-16-12(14)7-6-8-13(16)17(20)19(15)4-2/h6-10,18H,3-5,11H2,1-2H3" E0A InChIKey InChI 1.03 JUHZCNLGDKZRME-UHFFFAOYSA-N E0A SMILES_CANONICAL CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23" E0A SMILES CACTVS 3.385 "CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23" E0A SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2CC" E0A SMILES "OpenEye OEToolkits" 1.9.2 "CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2CC" # 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 E0A "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide" E0A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)butane-1-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 E0A "Create component" 2015-08-10 RCSB E0A "Initial release" 2016-01-13 RCSB #