data_F76
# 
_chem_comp.id                                    F76 
_chem_comp.name                                  "2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 N3 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-07-30 
_chem_comp.pdbx_modified_date                    2014-08-01 
_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                        453.511 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F76 
_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        3WF8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
F76 N01 N01 N 0 1 Y N N -3.902 14.615 -30.653 -5.786 -0.221 1.344  N01 F76 1  
F76 C02 C02 C 0 1 Y N N -3.679 15.907 -30.136 -5.320 -1.409 0.968  C02 F76 2  
F76 C03 C03 C 0 1 Y N N -4.691 16.543 -29.358 -5.893 -2.603 1.444  C03 F76 3  
F76 C04 C04 C 0 1 Y N N -4.464 17.825 -28.859 -5.389 -3.801 1.043  C04 F76 4  
F76 C05 C05 C 0 1 Y N N -3.254 18.488 -29.127 -4.309 -3.869 0.164  C05 F76 5  
F76 C06 C06 C 0 1 Y N N -2.265 17.874 -29.892 -3.728 -2.734 -0.318 C06 F76 6  
F76 C07 C07 C 0 1 Y N N -2.496 16.556 -30.393 -4.224 -1.483 0.072  C07 F76 7  
F76 C08 C08 C 0 1 Y N N -1.512 15.918 -31.167 -3.659 -0.278 -0.407 C08 F76 8  
F76 C09 C09 C 0 1 N N N -0.257 16.673 -31.447 -2.517 -0.297 -1.345 C09 F76 9  
F76 O10 O10 O 0 1 N N N -0.210 17.336 -32.473 -2.717 -0.314 -2.543 O10 F76 10 
F76 O11 O11 O 0 1 N N N 0.851  16.618 -30.631 -1.256 -0.295 -0.872 O11 F76 11 
F76 C12 C12 C 0 1 N N N 1.908  17.421 -31.028 -0.184 -0.314 -1.852 C12 F76 12 
F76 C13 C13 C 0 1 N N N 2.630  16.983 -32.268 1.145  -0.309 -1.142 C13 F76 13 
F76 O14 O14 O 0 1 N N N 2.281  15.938 -32.800 1.185  -0.291 0.070  O14 F76 14 
F76 N15 N15 N 0 1 N N N 3.685  17.804 -32.801 2.289  -0.324 -1.854 N15 F76 15 
F76 C16 C16 C 0 1 Y N N 4.446  17.476 -33.982 3.522  -0.222 -1.200 C16 F76 16 
F76 C17 C17 C 0 1 Y N N 5.622  18.171 -34.191 3.698  -0.804 0.048  C17 F76 17 
F76 C18 C18 C 0 1 Y N N 6.394  17.905 -35.308 4.916  -0.702 0.691  C18 F76 18 
F76 C19 C19 C 0 1 Y N N 5.997  16.950 -36.228 5.959  -0.020 0.093  C19 F76 19 
F76 S20 S20 S 0 1 N N N 7.021  16.627 -37.629 7.509  0.115  0.920  S20 F76 20 
F76 O21 O21 O 0 1 N N N 7.806  17.776 -37.983 7.576  -0.975 1.829  O21 F76 21 
F76 O22 O22 O 0 1 N N N 6.205  16.351 -38.766 8.483  0.347  -0.089 O22 F76 22 
F76 N23 N23 N 0 1 N N N 7.947  15.331 -37.311 7.455  1.490  1.842  N23 F76 23 
F76 C24 C24 C 0 1 Y N N 4.818  16.245 -36.036 5.787  0.561  -1.150 C24 F76 24 
F76 C25 C25 C 0 1 Y N N 4.042  16.518 -34.911 4.574  0.457  -1.801 C25 F76 25 
F76 C26 C26 C 0 1 Y N N -1.717 14.621 -31.684 -4.207 0.931  0.030  C26 F76 26 
F76 C27 C27 C 0 1 N N N -0.641 13.966 -32.529 -3.607 2.194  -0.535 C27 F76 27 
F76 C28 C28 C 0 1 N N N -0.105 12.667 -32.009 -3.739 3.361  0.443  C28 F76 28 
F76 C29 C29 C 0 1 N N N -0.980 11.476 -32.224 -5.044 4.099  0.142  C29 F76 29 
F76 C30 C30 C 0 1 N N N -2.290 11.515 -31.505 -6.227 3.155  0.331  C30 F76 30 
F76 C31 C31 C 0 1 N N N -3.244 12.581 -31.921 -5.880 2.184  1.463  C31 F76 31 
F76 C32 C32 C 0 1 Y N N -2.924 13.973 -31.419 -5.267 0.918  0.920  C32 F76 32 
F76 H1  H1  H 0 1 N N N -5.624 16.037 -29.157 -6.731 -2.568 2.125  H1  F76 33 
F76 H2  H2  H 0 1 N N N -5.222 18.311 -28.263 -5.832 -4.714 1.411  H2  F76 34 
F76 H3  H3  H 0 1 N N N -3.090 19.482 -28.737 -3.926 -4.833 -0.138 H3  F76 35 
F76 H4  H4  H 0 1 N N N -1.338 18.386 -30.103 -2.891 -2.798 -0.997 H4  F76 36 
F76 H5  H5  H 0 1 N N N 2.637  17.450 -30.205 -0.267 -1.213 -2.463 H5  F76 37 
F76 H6  H6  H 0 1 N N N 1.515  18.433 -31.206 -0.259 0.567  -2.489 H6  F76 38 
F76 H7  H7  H 0 1 N N N 3.904  18.655 -32.323 2.258  -0.407 -2.820 H7  F76 39 
F76 H8  H8  H 0 1 N N N 5.939  18.922 -33.482 2.883  -1.337 0.516  H8  F76 40 
F76 H9  H9  H 0 1 N N N 7.315  18.447 -35.464 5.053  -1.154 1.662  H9  F76 41 
F76 H10 H10 H 0 1 N N N 8.522  15.519 -36.514 7.964  1.541  2.666  H10 F76 42 
F76 H11 H11 H 0 1 N N N 7.362  14.542 -37.122 6.914  2.243  1.558  H11 F76 43 
F76 H12 H12 H 0 1 N N N 4.506  15.495 -36.748 6.605  1.093  -1.614 H12 F76 44 
F76 H13 H13 H 0 1 N N N 3.117  15.982 -34.757 4.440  0.911  -2.771 H13 F76 45 
F76 H14 H14 H 0 1 N N N 0.200  14.670 -32.610 -2.552 2.024  -0.747 H14 F76 46 
F76 H15 H15 H 0 1 N N N -1.062 13.782 -33.528 -4.119 2.448  -1.463 H15 F76 47 
F76 H16 H16 H 0 1 N N N 0.857  12.474 -32.506 -3.759 2.982  1.465  H16 F76 48 
F76 H17 H17 H 0 1 N N N 0.057  12.777 -30.927 -2.895 4.040  0.320  H17 F76 49 
F76 H18 H18 H 0 1 N N N -1.185 11.393 -33.302 -5.145 4.947  0.820  H18 F76 50 
F76 H19 H19 H 0 1 N N N -0.432 10.584 -31.886 -5.028 4.458  -0.887 H19 F76 51 
F76 H20 H20 H 0 1 N N N -2.785 10.545 -31.659 -7.116 3.726  0.596  H20 F76 52 
F76 H21 H21 H 0 1 N N N -2.080 11.654 -30.434 -6.406 2.599  -0.589 H21 F76 53 
F76 H22 H22 H 0 1 N N N -3.259 12.612 -33.020 -5.172 2.662  2.140  H22 F76 54 
F76 H23 H23 H 0 1 N N N -4.242 12.307 -31.548 -6.788 1.936  2.012  H23 F76 55 
# 
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 
F76 O22 S20 DOUB N N 1  
F76 O21 S20 DOUB N N 2  
F76 S20 N23 SING N N 3  
F76 S20 C19 SING N N 4  
F76 C19 C24 DOUB Y N 5  
F76 C19 C18 SING Y N 6  
F76 C24 C25 SING Y N 7  
F76 C18 C17 DOUB Y N 8  
F76 C25 C16 DOUB Y N 9  
F76 C17 C16 SING Y N 10 
F76 C16 N15 SING N N 11 
F76 N15 C13 SING N N 12 
F76 O14 C13 DOUB N N 13 
F76 C27 C28 SING N N 14 
F76 C27 C26 SING N N 15 
F76 O10 C09 DOUB N N 16 
F76 C13 C12 SING N N 17 
F76 C29 C28 SING N N 18 
F76 C29 C30 SING N N 19 
F76 C31 C30 SING N N 20 
F76 C31 C32 SING N N 21 
F76 C26 C32 DOUB Y N 22 
F76 C26 C08 SING Y N 23 
F76 C09 C08 SING N N 24 
F76 C09 O11 SING N N 25 
F76 C32 N01 SING Y N 26 
F76 C08 C07 DOUB Y N 27 
F76 C12 O11 SING N N 28 
F76 N01 C02 DOUB Y N 29 
F76 C07 C02 SING Y N 30 
F76 C07 C06 SING Y N 31 
F76 C02 C03 SING Y N 32 
F76 C06 C05 DOUB Y N 33 
F76 C03 C04 DOUB Y N 34 
F76 C05 C04 SING Y N 35 
F76 C03 H1  SING N N 36 
F76 C04 H2  SING N N 37 
F76 C05 H3  SING N N 38 
F76 C06 H4  SING N N 39 
F76 C12 H5  SING N N 40 
F76 C12 H6  SING N N 41 
F76 N15 H7  SING N N 42 
F76 C17 H8  SING N N 43 
F76 C18 H9  SING N N 44 
F76 N23 H10 SING N N 45 
F76 N23 H11 SING N N 46 
F76 C24 H12 SING N N 47 
F76 C25 H13 SING N N 48 
F76 C27 H14 SING N N 49 
F76 C27 H15 SING N N 50 
F76 C28 H16 SING N N 51 
F76 C28 H17 SING N N 52 
F76 C29 H18 SING N N 53 
F76 C29 H19 SING N N 54 
F76 C30 H20 SING N N 55 
F76 C30 H21 SING N N 56 
F76 C31 H22 SING N N 57 
F76 C31 H23 SING N N 58 
# 
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 
F76 SMILES           ACDLabs              12.01 "O=S(=O)(N)c1ccc(cc1)NC(=O)COC(=O)c2c4c(nc3ccccc23)CCCCC4"                                                                                                                  
F76 InChI            InChI                1.03  "InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)" 
F76 InChIKey         InChI                1.03  CZNAHALNBRNZRG-UHFFFAOYSA-N                                                                                                                                                 
F76 SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1"                                                                                                                  
F76 SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(NC(=O)COC(=O)c2c3CCCCCc3nc4ccccc24)cc1"                                                                                                                  
F76 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N"                                                                                                              
F76 SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c(c3c(n2)CCCCC3)C(=O)OCC(=O)Nc4ccc(cc4)S(=O)(=O)N"                                                                                                              
# 
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 
F76 "SYSTEMATIC NAME" ACDLabs              12.01 "2-oxo-2-[(4-sulfamoylphenyl)amino]ethyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate"             
F76 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[2-oxidanylidene-2-[(4-sulfamoylphenyl)amino]ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F76 "Create component" 2013-07-30 PDBJ 
F76 "Initial release"  2014-08-06 RCSB 
# 
