data_EB9 # _chem_comp.id EB9 _chem_comp.name "N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 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 2015-07-29 _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 352.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EB9 _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 5CTL _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 EB9 CAO C1 C 0 1 N N N -11.855 3.081 1.477 3.988 3.141 0.213 CAO EB9 1 EB9 CAN C2 C 0 1 N N N -12.694 4.209 2.086 4.202 1.902 1.084 CAN EB9 2 EB9 NAK N1 N 0 1 N N N -12.749 5.383 1.097 3.496 0.762 0.495 NAK EB9 3 EB9 CAL C3 C 0 1 N N N -13.823 5.617 0.327 4.031 -0.101 -0.408 CAL EB9 4 EB9 OAM O1 O 0 1 N N N -14.852 4.903 0.365 5.161 -0.057 -0.857 OAM EB9 5 EB9 CAJ C4 C 0 1 Y N N -13.531 6.618 -0.555 3.008 -1.095 -0.746 CAJ EB9 6 EB9 CAI C5 C 0 1 Y N N -14.163 7.214 -1.579 2.859 -2.207 -1.558 CAI EB9 7 EB9 CAH C6 C 0 1 Y N N -13.537 8.186 -2.366 1.645 -2.890 -1.577 CAH EB9 8 EB9 CAG C7 C 0 1 Y N N -12.213 8.534 -2.107 0.563 -2.517 -0.822 CAG EB9 9 EB9 CAD C8 C 0 1 Y N N -11.561 7.869 -1.056 0.672 -1.396 0.013 CAD EB9 10 EB9 CAE C9 C 0 1 Y N N -12.259 6.958 -0.331 1.894 -0.721 0.023 CAE EB9 11 EB9 CAF C10 C 0 1 Y N N -11.785 6.245 0.700 2.182 0.405 0.785 CAF EB9 12 EB9 CAA C11 C 0 1 Y N N -10.508 6.444 1.078 1.163 0.879 1.592 CAA EB9 13 EB9 CAB C12 C 0 1 Y N N -9.721 7.401 0.401 -0.071 0.235 1.611 CAB EB9 14 EB9 CAC C13 C 0 1 Y N N -10.230 8.123 -0.690 -0.348 -0.888 0.846 CAC EB9 15 EB9 NAP N2 N 0 1 N N N -9.543 9.102 -1.343 -1.597 -1.498 0.899 NAP EB9 16 EB9 SAQ S1 S 0 1 N N N -7.942 8.835 -2.013 -2.961 -0.577 1.086 SAQ EB9 17 EB9 OAS O2 O 0 1 N N N -7.033 8.187 -0.996 -4.064 -1.464 0.961 OAS EB9 18 EB9 OAT O3 O 0 1 N N N -7.419 10.160 -2.539 -2.743 0.235 2.232 OAT EB9 19 EB9 CAR C14 C 0 1 Y N N -8.347 7.741 -3.317 -3.044 0.519 -0.291 CAR EB9 20 EB9 CAU C15 C 0 1 Y N N -9.277 8.176 -4.304 -3.709 0.135 -1.440 CAU EB9 21 EB9 CAV C16 C 0 1 Y N N -9.663 7.335 -5.352 -3.773 0.994 -2.521 CAV EB9 22 EB9 CAW C17 C 0 1 Y N N -9.131 6.056 -5.398 -3.172 2.237 -2.453 CAW EB9 23 EB9 CAX C18 C 0 1 Y N N -8.211 5.628 -4.425 -2.507 2.621 -1.303 CAX EB9 24 EB9 CAY C19 C 0 1 Y N N -7.839 6.446 -3.360 -2.448 1.764 -0.221 CAY EB9 25 EB9 H1 H1 H 0 1 N N N -11.811 2.236 2.180 4.374 2.952 -0.789 H1 EB9 26 EB9 H2 H2 H 0 1 N N N -12.315 2.750 0.534 2.922 3.365 0.154 H2 EB9 27 EB9 H3 H3 H 0 1 N N N -10.837 3.447 1.279 4.513 3.989 0.651 H3 EB9 28 EB9 H4 H4 H 0 1 N N N -12.235 4.542 3.028 5.267 1.679 1.142 H4 EB9 29 EB9 H5 H5 H 0 1 N N N -13.713 3.845 2.283 3.816 2.091 2.086 H5 EB9 30 EB9 H6 H6 H 0 1 N N N -15.183 6.935 -1.801 3.680 -2.543 -2.173 H6 EB9 31 EB9 H7 H7 H 0 1 N N N -14.077 8.664 -3.170 1.552 -3.755 -2.218 H7 EB9 32 EB9 H8 H8 H 0 1 N N N -11.707 9.287 -2.693 -0.358 -3.078 -0.870 H8 EB9 33 EB9 H9 H9 H 0 1 N N N -10.088 5.875 1.894 1.325 1.751 2.208 H9 EB9 34 EB9 H10 H10 H 0 1 N N N -8.708 7.581 0.729 -0.848 0.628 2.250 H10 EB9 35 EB9 H11 H11 H 0 1 N N N -9.452 9.858 -0.695 -1.670 -2.462 0.827 H11 EB9 36 EB9 H12 H12 H 0 1 N N N -9.691 9.172 -4.242 -4.178 -0.836 -1.494 H12 EB9 37 EB9 H13 H13 H 0 1 N N N -10.358 7.673 -6.106 -4.293 0.694 -3.419 H13 EB9 38 EB9 H14 H14 H 0 1 N N N -9.426 5.382 -6.189 -3.222 2.908 -3.298 H14 EB9 39 EB9 H15 H15 H 0 1 N N N -7.782 4.640 -4.505 -2.038 3.592 -1.250 H15 EB9 40 EB9 H16 H16 H 0 1 N N N -7.175 6.085 -2.589 -1.929 2.064 0.678 H16 EB9 41 # 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 EB9 CAW CAV DOUB Y N 1 EB9 CAW CAX SING Y N 2 EB9 CAV CAU SING Y N 3 EB9 CAX CAY DOUB Y N 4 EB9 CAU CAR DOUB Y N 5 EB9 CAY CAR SING Y N 6 EB9 CAR SAQ SING N N 7 EB9 OAT SAQ DOUB N N 8 EB9 CAH CAG DOUB Y N 9 EB9 CAH CAI SING Y N 10 EB9 CAG CAD SING Y N 11 EB9 SAQ NAP SING N N 12 EB9 SAQ OAS DOUB N N 13 EB9 CAI CAJ DOUB Y N 14 EB9 NAP CAC SING N N 15 EB9 CAD CAC DOUB Y N 16 EB9 CAD CAE SING Y N 17 EB9 CAC CAB SING Y N 18 EB9 CAJ CAE SING Y N 19 EB9 CAJ CAL SING N N 20 EB9 CAE CAF DOUB Y N 21 EB9 CAL OAM DOUB N N 22 EB9 CAL NAK SING N N 23 EB9 CAB CAA DOUB Y N 24 EB9 CAF CAA SING Y N 25 EB9 CAF NAK SING N N 26 EB9 NAK CAN SING N N 27 EB9 CAO CAN SING N N 28 EB9 CAO H1 SING N N 29 EB9 CAO H2 SING N N 30 EB9 CAO H3 SING N N 31 EB9 CAN H4 SING N N 32 EB9 CAN H5 SING N N 33 EB9 CAI H6 SING N N 34 EB9 CAH H7 SING N N 35 EB9 CAG H8 SING N N 36 EB9 CAA H9 SING N N 37 EB9 CAB H10 SING N N 38 EB9 NAP H11 SING N N 39 EB9 CAU H12 SING N N 40 EB9 CAV H13 SING N N 41 EB9 CAW H14 SING N N 42 EB9 CAX H15 SING N N 43 EB9 CAY H16 SING N N 44 # 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 EB9 SMILES ACDLabs 12.01 "CCN2C(=O)c1c3c(ccc1)c(ccc23)NS(=O)(=O)c4ccccc4" EB9 InChI InChI 1.03 "InChI=1S/C19H16N2O3S/c1-2-21-17-12-11-16(14-9-6-10-15(18(14)17)19(21)22)20-25(23,24)13-7-4-3-5-8-13/h3-12,20H,2H2,1H3" EB9 InChIKey InChI 1.03 LIRJKOSHTDJEPJ-UHFFFAOYSA-N EB9 SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4)ccc1c23" EB9 SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4)ccc1c23" EB9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4" EB9 SMILES "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4" # 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 EB9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)benzenesulfonamide" EB9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-(1-ethyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EB9 "Create component" 2015-07-29 RCSB EB9 "Initial release" 2016-01-13 RCSB #