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 
# 
