data_E0B # _chem_comp.id E0B _chem_comp.name "N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N3 O4 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 415.506 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E0B _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 5D0C _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 E0B CAV C1 C 0 1 N N N 5.732 9.690 -3.353 -3.486 1.627 -0.152 CAV E0B 1 E0B CAW C2 C 0 1 N N N 5.380 9.322 -4.776 -4.753 2.006 0.621 CAW E0B 2 E0B NAX N1 N 0 1 N N N 5.636 7.851 -4.864 -5.736 0.924 0.477 NAX E0B 3 E0B CBA C3 C 0 1 N N N 6.685 7.303 -5.525 -6.983 1.183 0.035 CBA E0B 4 E0B OBC O1 O 0 1 N N N 7.483 7.956 -6.200 -7.751 0.271 -0.183 OBC E0B 5 E0B CBB C4 C 0 1 N N N 6.879 5.780 -5.529 -7.422 2.607 -0.189 CBB E0B 6 E0B CAY C5 C 0 1 N N N 4.683 7.116 -3.977 -5.335 -0.446 0.824 CAY E0B 7 E0B CAZ C6 C 0 1 N N N 4.969 7.435 -2.536 -4.061 -0.798 0.049 CAZ E0B 8 E0B CAU C7 C 0 1 N N N 4.791 8.953 -2.365 -2.991 0.260 0.327 CAU E0B 9 E0B CAT C8 C 0 1 N N N 5.084 9.291 -0.907 -1.706 -0.106 -0.419 CAT E0B 10 E0B NAS N2 N 0 1 N N N 4.726 10.711 -0.601 -1.167 -1.357 0.122 NAS E0B 11 E0B SAP S1 S 0 1 N N N 5.554 11.418 0.608 -0.012 -2.193 -0.719 SAP E0B 12 E0B OAQ O2 O 0 1 N N N 6.997 11.435 0.252 0.294 -3.344 0.056 OAQ E0B 13 E0B OAR O3 O 0 1 N N N 4.876 12.733 0.827 -0.465 -2.260 -2.064 OAR E0B 14 E0B CAC C9 C 0 1 Y N N 5.326 10.415 2.071 1.444 -1.201 -0.733 CAC E0B 15 E0B CAB C10 C 0 1 Y N N 6.446 9.857 2.648 1.945 -0.710 -1.907 CAB E0B 16 E0B CAA C11 C 0 1 Y N N 6.382 9.049 3.776 3.093 0.079 -1.979 CAA E0B 17 E0B CAF C12 C 0 1 Y N N 5.168 8.802 4.332 3.783 0.401 -0.825 CAF E0B 18 E0B CAE C13 C 0 1 Y N N 4.072 9.332 3.742 3.262 -0.105 0.362 CAE E0B 19 E0B CAD C14 C 0 1 Y N N 4.071 10.132 2.656 2.114 -0.892 0.463 CAD E0B 20 E0B CAG C15 C 0 1 Y N N 2.814 10.606 2.178 1.732 -1.308 1.750 CAG E0B 21 E0B CAH C16 C 0 1 Y N N 1.653 10.216 2.873 2.491 -0.922 2.823 CAH E0B 22 E0B CAI C17 C 0 1 Y N N 1.762 9.367 3.987 3.632 -0.131 2.705 CAI E0B 23 E0B CAJ C18 C 0 1 Y N N 2.979 8.942 4.427 4.049 0.290 1.454 CAJ E0B 24 E0B CAL C19 C 0 1 N N N 3.443 8.111 5.425 5.120 1.094 0.854 CAL E0B 25 E0B OAM O4 O 0 1 N N N 2.778 7.411 6.221 6.029 1.635 1.455 OAM E0B 26 E0B NAK N3 N 0 1 N N N 4.767 8.039 5.364 4.918 1.129 -0.489 NAK E0B 27 E0B CAN C20 C 0 1 N N N 5.645 7.248 6.237 5.774 1.833 -1.447 CAN E0B 28 E0B CAO C21 C 0 1 N N N 5.853 5.837 5.652 5.266 3.265 -1.628 CAO E0B 29 E0B H1 H1 H 0 1 N N N 6.773 9.400 -3.149 -3.710 1.580 -1.217 H1 E0B 30 E0B H2 H2 H 0 1 N N N 5.621 10.776 -3.220 -2.714 2.376 0.025 H2 E0B 31 E0B H3 H3 H 0 1 N N N 6.017 9.869 -5.487 -4.511 2.142 1.675 H3 E0B 32 E0B H4 H4 H 0 1 N N N 4.323 9.545 -4.984 -5.163 2.932 0.218 H4 E0B 33 E0B H5 H5 H 0 1 N N N 7.739 5.521 -6.165 -6.640 3.286 0.152 H5 E0B 34 E0B H6 H6 H 0 1 N N N 7.064 5.431 -4.502 -7.606 2.768 -1.251 H6 E0B 35 E0B H7 H7 H 0 1 N N N 5.973 5.296 -5.923 -8.337 2.798 0.372 H7 E0B 36 E0B H8 H8 H 0 1 N N N 3.653 7.418 -4.219 -5.140 -0.510 1.894 H8 E0B 37 E0B H9 H9 H 0 1 N N N 4.795 6.034 -4.139 -6.131 -1.140 0.553 H9 E0B 38 E0B H10 H10 H 0 1 N N N 4.266 6.897 -1.884 -3.699 -1.775 0.368 H10 E0B 39 E0B H11 H11 H 0 1 N N N 5.999 7.145 -2.283 -4.280 -0.822 -1.019 H11 E0B 40 E0B H12 H12 H 0 1 N N N 3.750 9.221 -2.597 -2.790 0.301 1.397 H12 E0B 41 E0B H13 H13 H 0 1 N N N 4.496 8.625 -0.259 -1.925 -0.234 -1.479 H13 E0B 42 E0B H14 H14 H 0 1 N N N 6.156 9.141 -0.712 -0.973 0.690 -0.292 H14 E0B 43 E0B H15 H15 H 0 1 N N N 4.878 11.249 -1.430 -1.487 -1.695 0.973 H15 E0B 44 E0B H16 H16 H 0 1 N N N 7.411 10.056 2.206 1.426 -0.945 -2.825 H16 E0B 45 E0B H17 H17 H 0 1 N N N 7.280 8.626 4.202 3.442 0.439 -2.935 H17 E0B 46 E0B H18 H18 H 0 1 N N N 2.754 11.245 1.309 0.854 -1.921 1.890 H18 E0B 47 E0B H19 H19 H 0 1 N N N 0.684 10.568 2.551 2.190 -1.247 3.809 H19 E0B 48 E0B H20 H20 H 0 1 N N N 0.868 9.047 4.502 4.195 0.145 3.585 H20 E0B 49 E0B H21 H21 H 0 1 N N N 6.619 7.752 6.324 6.797 1.855 -1.071 H21 E0B 50 E0B H22 H22 H 0 1 N N N 5.186 7.164 7.233 5.750 1.315 -2.405 H22 E0B 51 E0B H23 H23 H 0 1 N N N 6.512 5.258 6.316 5.904 3.789 -2.341 H23 E0B 52 E0B H24 H24 H 0 1 N N N 4.881 5.329 5.566 4.243 3.242 -2.004 H24 E0B 53 E0B H25 H25 H 0 1 N N N 6.315 5.917 4.657 5.290 3.783 -0.670 H25 E0B 54 # 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 E0B OBC CBA DOUB N N 1 E0B CBB CBA SING N N 2 E0B CBA NAX SING N N 3 E0B NAX CAW SING N N 4 E0B NAX CAY SING N N 5 E0B CAW CAV SING N N 6 E0B CAY CAZ SING N N 7 E0B CAV CAU SING N N 8 E0B CAZ CAU SING N N 9 E0B CAU CAT SING N N 10 E0B CAT NAS SING N N 11 E0B NAS SAP SING N N 12 E0B OAQ SAP DOUB N N 13 E0B SAP OAR DOUB N N 14 E0B SAP CAC SING N N 15 E0B CAC CAB DOUB Y N 16 E0B CAC CAD SING Y N 17 E0B CAG CAD DOUB Y N 18 E0B CAG CAH SING Y N 19 E0B CAB CAA SING Y N 20 E0B CAD CAE SING Y N 21 E0B CAH CAI DOUB Y N 22 E0B CAE CAF SING Y N 23 E0B CAE CAJ DOUB Y N 24 E0B CAA CAF DOUB Y N 25 E0B CAI CAJ SING Y N 26 E0B CAF NAK SING N N 27 E0B CAJ CAL SING N N 28 E0B NAK CAL SING N N 29 E0B NAK CAN SING N N 30 E0B CAL OAM DOUB N N 31 E0B CAO CAN SING N N 32 E0B CAV H1 SING N N 33 E0B CAV H2 SING N N 34 E0B CAW H3 SING N N 35 E0B CAW H4 SING N N 36 E0B CBB H5 SING N N 37 E0B CBB H6 SING N N 38 E0B CBB H7 SING N N 39 E0B CAY H8 SING N N 40 E0B CAY H9 SING N N 41 E0B CAZ H10 SING N N 42 E0B CAZ H11 SING N N 43 E0B CAU H12 SING N N 44 E0B CAT H13 SING N N 45 E0B CAT H14 SING N N 46 E0B NAS H15 SING N N 47 E0B CAB H16 SING N N 48 E0B CAA H17 SING N N 49 E0B CAG H18 SING N N 50 E0B CAH H19 SING N N 51 E0B CAI H20 SING N N 52 E0B CAN H21 SING N N 53 E0B CAN H22 SING N N 54 E0B CAO H23 SING N N 55 E0B CAO H24 SING N N 56 E0B CAO H25 SING N N 57 # 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 E0B SMILES ACDLabs 12.01 "C1C(CCN(C1)C(=O)C)CNS(=O)(c3ccc2N(C(c4c2c3ccc4)=O)CC)=O" E0B InChI InChI 1.03 "InChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3" E0B InChIKey InChI 1.03 DRBVUHJDRZINML-UHFFFAOYSA-N E0B SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NCC4CCN(CC4)C(C)=O" E0B SMILES CACTVS 3.385 "CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NCC4CCN(CC4)C(C)=O" E0B SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4CCN(CC4)C(=O)C" E0B SMILES "OpenEye OEToolkits" 1.9.2 "CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NCC4CCN(CC4)C(=O)C" # 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 E0B "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide" E0B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(1-ethanoylpiperidin-4-yl)methyl]-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 E0B "Create component" 2015-08-10 RCSB E0B "Initial release" 2016-01-13 RCSB #