data_EB0 # _chem_comp.id EB0 _chem_comp.name "1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 F 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 370.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EB0 _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 5CP5 _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 EB0 CAO C1 C 0 1 N N N -12.037 3.424 1.353 3.806 3.377 0.995 CAO EB0 1 EB0 CAN C2 C 0 1 N N N -12.424 4.764 1.905 4.224 1.969 1.422 CAN EB0 2 EB0 NAK N1 N 0 1 N N N -12.538 5.665 0.720 3.526 0.980 0.596 NAK EB0 3 EB0 CAL C3 C 0 1 N N N -13.652 5.910 -0.005 3.993 0.481 -0.578 CAL EB0 4 EB0 OAM O1 O 0 1 N N N -14.729 5.309 0.154 5.046 0.775 -1.112 OAM EB0 5 EB0 CAJ C4 C 0 1 Y N N -13.375 6.827 -0.963 3.005 -0.476 -1.089 CAJ EB0 6 EB0 CAI C5 C 0 1 Y N N -14.081 7.445 -1.933 2.825 -1.312 -2.177 CAI EB0 7 EB0 CAH C6 C 0 1 Y N N -13.461 8.387 -2.774 1.669 -2.087 -2.270 CAH EB0 8 EB0 CAG C7 C 0 1 Y N N -12.092 8.672 -2.581 0.677 -2.068 -1.325 CAG EB0 9 EB0 CAD C8 C 0 1 Y N N -11.381 8.013 -1.544 0.821 -1.231 -0.205 CAD EB0 10 EB0 CAE C9 C 0 1 Y N N -12.067 7.115 -0.803 1.984 -0.464 -0.127 CAE EB0 11 EB0 CAF C10 C 0 1 Y N N -11.550 6.419 0.223 2.295 0.416 0.905 CAF EB0 12 EB0 CAA C11 C 0 1 Y N N -10.232 6.542 0.531 1.361 0.518 1.919 CAA EB0 13 EB0 CAB C12 C 0 1 Y N N -9.447 7.460 -0.180 0.191 -0.238 1.868 CAB EB0 14 EB0 CAC C13 C 0 1 Y N N -10.003 8.188 -1.239 -0.102 -1.099 0.845 CAC EB0 15 EB0 SAP S1 S 0 1 N N N -8.923 9.284 -2.155 -1.604 -2.022 0.846 SAP EB0 16 EB0 OAQ O2 O 0 1 N N N -7.516 9.066 -1.601 -1.247 -3.369 0.569 OAQ EB0 17 EB0 OAR O3 O 0 1 N N N -9.395 10.719 -1.968 -2.314 -1.630 2.013 OAR EB0 18 EB0 NAS N2 N 0 1 N N N -9.026 8.907 -3.709 -2.500 -1.500 -0.445 NAS EB0 19 EB0 CAT C14 C 0 1 Y N N -8.937 7.644 -4.201 -2.915 -0.167 -0.515 CAT EB0 20 EB0 CAU C15 C 0 1 Y N N -8.182 6.601 -3.663 -2.778 0.542 -1.701 CAU EB0 21 EB0 CAV C16 C 0 1 Y N N -8.124 5.349 -4.291 -3.189 1.860 -1.768 CAV EB0 22 EB0 CAW C17 C 0 1 Y N N -8.816 5.124 -5.467 -3.736 2.473 -0.654 CAW EB0 23 EB0 FAZ F1 F 0 1 N N N -8.798 3.944 -6.079 -4.136 3.761 -0.721 FAZ EB0 24 EB0 CAX C18 C 0 1 Y N N -9.559 6.157 -6.020 -3.874 1.767 0.530 CAX EB0 25 EB0 CAY C19 C 0 1 Y N N -9.597 7.400 -5.396 -3.470 0.448 0.600 CAY EB0 26 EB0 H1 H1 H 0 1 N N N -11.934 2.703 2.177 4.066 3.531 -0.052 H1 EB0 27 EB0 H2 H2 H 0 1 N N N -12.814 3.076 0.657 2.730 3.492 1.124 H2 EB0 28 EB0 H3 H3 H 0 1 N N N -11.079 3.510 0.820 4.326 4.112 1.610 H3 EB0 29 EB0 H4 H4 H 0 1 N N N -11.652 5.133 2.596 5.300 1.854 1.294 H4 EB0 30 EB0 H5 H5 H 0 1 N N N -13.387 4.699 2.433 3.965 1.815 2.470 H5 EB0 31 EB0 H6 H6 H 0 1 N N N -15.128 7.215 -2.064 3.576 -1.365 -2.951 H6 EB0 32 EB0 H7 H7 H 0 1 N N N -14.022 8.883 -3.553 1.549 -2.732 -3.127 H7 EB0 33 EB0 H8 H8 H 0 1 N N N -11.590 9.386 -3.217 -0.202 -2.685 -1.440 H8 EB0 34 EB0 H9 H9 H 0 1 N N N -9.795 5.940 1.314 1.539 1.182 2.752 H9 EB0 35 EB0 H10 H10 H 0 1 N N N -8.411 7.606 0.089 -0.521 -0.138 2.674 H10 EB0 36 EB0 H11 H11 H 0 1 N N N -8.298 9.423 -4.160 -2.738 -2.120 -1.152 H11 EB0 37 EB0 H12 H12 H 0 1 N N N -7.633 6.761 -2.747 -2.351 0.065 -2.570 H12 EB0 38 EB0 H13 H13 H 0 1 N N N -7.536 4.556 -3.854 -3.082 2.411 -2.690 H13 EB0 39 EB0 H14 H14 H 0 1 N N N -10.108 5.996 -6.936 -4.301 2.248 1.398 H14 EB0 40 EB0 H15 H15 H 0 1 N N N -10.158 8.200 -5.857 -3.578 -0.102 1.523 H15 EB0 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 EB0 FAZ CAW SING N N 1 EB0 CAX CAW DOUB Y N 2 EB0 CAX CAY SING Y N 3 EB0 CAW CAV SING Y N 4 EB0 CAY CAT DOUB Y N 5 EB0 CAV CAU DOUB Y N 6 EB0 CAT NAS SING N N 7 EB0 CAT CAU SING Y N 8 EB0 NAS SAP SING N N 9 EB0 CAH CAG DOUB Y N 10 EB0 CAH CAI SING Y N 11 EB0 CAG CAD SING Y N 12 EB0 SAP OAR DOUB N N 13 EB0 SAP OAQ DOUB N N 14 EB0 SAP CAC SING N N 15 EB0 CAI CAJ DOUB Y N 16 EB0 CAD CAC DOUB Y N 17 EB0 CAD CAE SING Y N 18 EB0 CAC CAB SING Y N 19 EB0 CAJ CAE SING Y N 20 EB0 CAJ CAL SING N N 21 EB0 CAE CAF DOUB Y N 22 EB0 CAB CAA DOUB Y N 23 EB0 CAL OAM DOUB N N 24 EB0 CAL NAK SING N N 25 EB0 CAF CAA SING Y N 26 EB0 CAF NAK SING N N 27 EB0 NAK CAN SING N N 28 EB0 CAO CAN SING N N 29 EB0 CAO H1 SING N N 30 EB0 CAO H2 SING N N 31 EB0 CAO H3 SING N N 32 EB0 CAN H4 SING N N 33 EB0 CAN H5 SING N N 34 EB0 CAI H6 SING N N 35 EB0 CAH H7 SING N N 36 EB0 CAG H8 SING N N 37 EB0 CAA H9 SING N N 38 EB0 CAB H10 SING N N 39 EB0 NAS H11 SING N N 40 EB0 CAU H12 SING N N 41 EB0 CAV H13 SING N N 42 EB0 CAX H14 SING N N 43 EB0 CAY H15 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 EB0 SMILES ACDLabs 12.01 "CCN2C(=O)c1c3c(ccc1)c(ccc23)S(=O)(=O)Nc4ccc(F)cc4" EB0 InChI InChI 1.03 "InChI=1S/C19H15FN2O3S/c1-2-22-16-10-11-17(14-4-3-5-15(18(14)16)19(22)23)26(24,25)21-13-8-6-12(20)7-9-13/h3-11,21H,2H2,1H3" EB0 InChIKey InChI 1.03 SUFMFRWLORNKTP-UHFFFAOYSA-N EB0 SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)Nc4ccc(F)cc4" EB0 SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)Nc4ccc(F)cc4" EB0 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)Nc4ccc(cc4)F" EB0 SMILES "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)Nc4ccc(cc4)F" # 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 EB0 "SYSTEMATIC NAME" ACDLabs 12.01 "1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide" EB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-ethyl-N-(4-fluorophenyl)-2-oxidanylidene-benzo[cd]indole-6-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 EB0 "Create component" 2015-07-29 RCSB EB0 "Initial release" 2016-01-13 RCSB #