data_EB2 # _chem_comp.id EB2 _chem_comp.name "N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 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 372.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EB2 _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 5CPE _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 EB2 CAU C1 C 0 1 N N N 4.107 8.329 -1.449 4.236 0.285 0.161 CAU EB2 1 EB2 CAV C2 C 0 1 N N N 4.305 6.946 -1.967 4.326 1.664 0.846 CAV EB2 2 EB2 CAW C3 C 0 1 N N N 4.143 7.010 -3.489 4.571 2.740 -0.102 CAW EB2 3 EB2 CAX C4 C 0 1 N N N 5.472 7.266 -4.223 3.435 2.884 -1.135 CAX EB2 4 EB2 CAY C5 C 0 1 N N N 6.472 8.194 -3.520 3.622 1.838 -2.201 CAY EB2 5 EB2 CAZ C6 C 0 1 N N N 5.877 9.419 -2.932 2.815 0.556 -1.917 CAZ EB2 6 EB2 CAT C7 C 0 1 N N N 5.397 9.184 -1.468 2.863 0.131 -0.435 CAT EB2 7 EB2 NAS N1 N 0 1 N N N 4.983 10.468 -0.846 2.447 -1.270 -0.331 NAS EB2 8 EB2 SAP S1 S 0 1 N N N 5.845 11.269 0.169 1.564 -1.776 0.976 SAP EB2 9 EB2 OAQ O1 O 0 1 N N N 5.200 12.560 0.632 1.285 -3.153 0.762 OAQ EB2 10 EB2 OAR O2 O 0 1 N N N 7.250 11.230 -0.039 2.239 -1.290 2.128 OAR EB2 11 EB2 CAC C8 C 0 1 Y N N 5.645 10.279 1.689 0.016 -0.938 0.915 CAC EB2 12 EB2 CAB C9 C 0 1 Y N N 6.787 9.741 2.316 -0.339 -0.052 1.896 CAB EB2 13 EB2 CAA C10 C 0 1 Y N N 6.669 8.977 3.482 -1.550 0.639 1.900 CAA EB2 14 EB2 CAF C11 C 0 1 Y N N 5.475 8.711 4.029 -2.461 0.443 0.878 CAF EB2 15 EB2 CAE C12 C 0 1 Y N N 4.358 9.201 3.417 -2.086 -0.460 -0.111 CAE EB2 16 EB2 CAD C13 C 0 1 Y N N 4.404 10.002 2.309 -0.880 -1.161 -0.144 CAD EB2 17 EB2 CAG C14 C 0 1 Y N N 3.140 10.419 1.813 -0.670 -2.029 -1.229 CAG EB2 18 EB2 CAH C15 C 0 1 Y N N 1.977 10.051 2.507 -1.642 -2.138 -2.188 CAH EB2 19 EB2 CAI C16 C 0 1 Y N N 2.050 9.241 3.666 -2.840 -1.426 -2.143 CAI EB2 20 EB2 CAJ C17 C 0 1 Y N N 3.284 8.830 4.105 -3.090 -0.569 -1.086 CAJ EB2 21 EB2 CAL C18 C 0 1 N N N 3.762 8.074 5.158 -4.140 0.349 -0.626 CAL EB2 22 EB2 OAO O3 O 0 1 N N N 3.139 7.410 5.994 -5.199 0.560 -1.185 OAO EB2 23 EB2 NAK N2 N 0 1 N N N 5.102 7.998 5.092 -3.720 0.919 0.534 NAK EB2 24 EB2 CAM C19 C 0 1 N N N 5.971 7.281 6.032 -4.486 1.897 1.311 CAM EB2 25 EB2 CAN C20 C 0 1 N N N 6.186 5.829 5.577 -4.144 3.309 0.834 CAN EB2 26 EB2 H1 H1 H 0 1 N N N 3.349 8.828 -2.070 4.987 0.218 -0.626 H1 EB2 27 EB2 H2 H2 H 0 1 N N N 3.747 8.264 -0.412 4.406 -0.502 0.897 H2 EB2 28 EB2 H3 H3 H 0 1 N N N 3.553 6.270 -1.535 3.389 1.860 1.368 H3 EB2 29 EB2 H4 H4 H 0 1 N N N 5.312 6.587 -1.709 5.137 1.644 1.574 H4 EB2 30 EB2 H5 H5 H 0 1 N N N 3.445 7.824 -3.734 4.672 3.677 0.445 H5 EB2 31 EB2 H6 H6 H 0 1 N N N 3.728 6.053 -3.838 5.503 2.538 -0.631 H6 EB2 32 EB2 H7 H7 H 0 1 N N N 5.234 7.710 -5.201 2.473 2.738 -0.644 H7 EB2 33 EB2 H8 H8 H 0 1 N N N 5.965 6.294 -4.372 3.473 3.876 -1.586 H8 EB2 34 EB2 H9 H9 H 0 1 N N N 6.955 7.626 -2.711 3.305 2.250 -3.159 H9 EB2 35 EB2 H10 H10 H 0 1 N N N 7.230 8.501 -4.256 4.680 1.582 -2.262 H10 EB2 36 EB2 H11 H11 H 0 1 N N N 6.632 10.219 -2.935 1.776 0.725 -2.202 H11 EB2 37 EB2 H12 H12 H 0 1 N N N 5.016 9.726 -3.544 3.217 -0.254 -2.526 H12 EB2 38 EB2 H13 H13 H 0 1 N N N 6.189 8.695 -0.882 2.165 0.747 0.131 H13 EB2 39 EB2 H14 H14 H 0 1 N N N 4.812 11.094 -1.607 2.689 -1.901 -1.026 H14 EB2 40 EB2 H15 H15 H 0 1 N N N 7.764 9.921 1.892 0.353 0.120 2.707 H15 EB2 41 EB2 H16 H16 H 0 1 N N N 7.562 8.592 3.953 -1.777 1.327 2.701 H16 EB2 42 EB2 H17 H17 H 0 1 N N N 3.075 11.012 0.913 0.243 -2.600 -1.306 H17 EB2 43 EB2 H18 H18 H 0 1 N N N 1.015 10.390 2.153 -1.472 -2.807 -3.018 H18 EB2 44 EB2 H19 H19 H 0 1 N N N 1.153 8.952 4.194 -3.574 -1.549 -2.926 H19 EB2 45 EB2 H20 H20 H 0 1 N N N 6.944 7.791 6.084 -5.552 1.715 1.173 H20 EB2 46 EB2 H21 H21 H 0 1 N N N 5.503 7.281 7.028 -4.235 1.799 2.367 H21 EB2 47 EB2 H22 H22 H 0 1 N N N 6.839 5.312 6.295 -4.714 4.036 1.411 H22 EB2 48 EB2 H23 H23 H 0 1 N N N 5.216 5.313 5.527 -3.078 3.491 0.971 H23 EB2 49 EB2 H24 H24 H 0 1 N N N 6.657 5.822 4.583 -4.395 3.407 -0.223 H24 EB2 50 # 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 EB2 CAX CAY SING N N 1 EB2 CAX CAW SING N N 2 EB2 CAY CAZ SING N N 3 EB2 CAW CAV SING N N 4 EB2 CAZ CAT SING N N 5 EB2 CAV CAU SING N N 6 EB2 CAT CAU SING N N 7 EB2 CAT NAS SING N N 8 EB2 NAS SAP SING N N 9 EB2 OAR SAP DOUB N N 10 EB2 SAP OAQ DOUB N N 11 EB2 SAP CAC SING N N 12 EB2 CAC CAD DOUB Y N 13 EB2 CAC CAB SING Y N 14 EB2 CAG CAD SING Y N 15 EB2 CAG CAH DOUB Y N 16 EB2 CAD CAE SING Y N 17 EB2 CAB CAA DOUB Y N 18 EB2 CAH CAI SING Y N 19 EB2 CAE CAF DOUB Y N 20 EB2 CAE CAJ SING Y N 21 EB2 CAA CAF SING Y N 22 EB2 CAI CAJ DOUB Y N 23 EB2 CAF NAK SING N N 24 EB2 CAJ CAL SING N N 25 EB2 NAK CAL SING N N 26 EB2 NAK CAM SING N N 27 EB2 CAL OAO DOUB N N 28 EB2 CAN CAM SING N N 29 EB2 CAU H1 SING N N 30 EB2 CAU H2 SING N N 31 EB2 CAV H3 SING N N 32 EB2 CAV H4 SING N N 33 EB2 CAW H5 SING N N 34 EB2 CAW H6 SING N N 35 EB2 CAX H7 SING N N 36 EB2 CAX H8 SING N N 37 EB2 CAY H9 SING N N 38 EB2 CAY H10 SING N N 39 EB2 CAZ H11 SING N N 40 EB2 CAZ H12 SING N N 41 EB2 CAT H13 SING N N 42 EB2 NAS H14 SING N N 43 EB2 CAB H15 SING N N 44 EB2 CAA H16 SING N N 45 EB2 CAG H17 SING N N 46 EB2 CAH H18 SING N N 47 EB2 CAI H19 SING N N 48 EB2 CAM H20 SING N N 49 EB2 CAM H21 SING N N 50 EB2 CAN H22 SING N N 51 EB2 CAN H23 SING N N 52 EB2 CAN H24 SING N N 53 # 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 EB2 SMILES ACDLabs 12.01 "C1CCCCCC1NS(=O)(c2c4c3c(cc2)N(C(c3ccc4)=O)CC)=O" EB2 InChI InChI 1.03 "InChI=1S/C20H24N2O3S/c1-2-22-17-12-13-18(15-10-7-11-16(19(15)17)20(22)23)26(24,25)21-14-8-5-3-4-6-9-14/h7,10-14,21H,2-6,8-9H2,1H3" EB2 InChIKey InChI 1.03 TWESOBGJQLUFED-UHFFFAOYSA-N EB2 SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4CCCCCC4" EB2 SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4CCCCCC4" EB2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CCCCCC4" EB2 SMILES "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CCCCCC4" # 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 EB2 "SYSTEMATIC NAME" ACDLabs 12.01 "N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide" EB2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-cycloheptyl-1-ethyl-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 EB2 "Create component" 2015-07-29 RCSB EB2 "Initial release" 2016-01-13 RCSB #