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 
# 
