data_9LV
# 
_chem_comp.id                                    9LV 
_chem_comp.name                                  
;4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H22 Br Cl N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-19 
_chem_comp.pdbx_modified_date                    2017-06-30 
_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                        589.885 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9LV 
_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        5Q0W 
_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 
9LV C4   C1  C  0 1 N N N -14.590 51.944 1.449  0.231  0.043  -0.908 C4   9LV 1  
9LV C5   C2  C  0 1 Y N N -14.450 51.731 -0.029 -0.356 -1.336 -0.747 C5   9LV 2  
9LV C6   C3  C  0 1 Y N N -14.487 52.963 -0.674 -1.643 -1.272 -1.269 C6   9LV 3  
9LV C7   C4  C  0 1 Y N N -15.742 49.670 6.306  4.712  1.369  0.242  C7   9LV 4  
9LV C10  C5  C  0 1 N N N -15.992 51.377 1.871  0.577  0.638  0.454  C10  9LV 5  
9LV C15  C6  C  0 1 Y N N -14.394 53.048 -2.062 -2.436 -2.418 -1.253 C15  9LV 6  
9LV C17  C7  C  0 1 Y N N -14.331 50.558 -0.768 0.133  -2.511 -0.222 C17  9LV 7  
9LV C20  C8  C  0 1 N N N -16.129 51.055 3.336  1.101  2.066  0.266  C20  9LV 8  
9LV C21  C9  C  0 1 Y N N -11.495 58.231 -0.382 -5.835 1.835  0.689  C21  9LV 9  
9LV C24  C10 C  0 1 Y N N -12.726 58.441 -0.984 -5.825 0.482  0.343  C24  9LV 10 
9LV C26  C11 C  0 1 Y N N -13.564 56.349 -0.119 -4.116 0.915  -1.278 C26  9LV 11 
9LV O28  O1  O  0 1 N N N -9.535  59.370 0.267  -7.576 1.465  2.368  O28  9LV 12 
9LV C11  C12 C  0 1 N N N -10.423 59.248 -0.543 -6.747 2.324  1.743  C11  9LV 13 
9LV O22  O2  O  0 1 N N N -10.529 59.997 -1.628 -6.751 3.500  2.045  O22  9LV 14 
9LV C23  C13 C  0 1 Y N N -11.306 57.055 0.370  -4.975 2.722  0.039  C23  9LV 15 
9LV C32  C14 C  0 1 Y N N -12.341 56.125 0.498  -4.121 2.257  -0.940 C32  9LV 16 
9LV C14  C15 C  0 1 N N N -14.735 55.422 -0.029 -3.181 0.415  -2.349 C14  9LV 17 
9LV N2   N1  N  0 1 N N N -14.598 53.988 0.280  -1.910 0.015  -1.739 N2   9LV 18 
9LV C3   C16 C  0 1 N N N -14.676 53.470 1.550  -0.867 0.846  -1.566 C3   9LV 19 
9LV O16  O3  O  0 1 N N N -14.795 54.114 2.577  -0.816 2.016  -1.880 O16  9LV 20 
9LV N8   N2  N  0 1 N N N -14.990 50.218 3.735  2.212  2.039  -0.695 N8   9LV 21 
9LV C19  C17 C  0 1 N N N -13.722 50.969 3.745  1.996  1.421  -2.010 C19  9LV 22 
9LV C9   C18 C  0 1 N N N -13.372 51.367 2.312  1.464  -0.002 -1.805 C9   9LV 23 
9LV S1   S1  S  0 1 N N N -15.223 48.968 4.760  3.682  2.692  -0.302 S1   9LV 24 
9LV O12  O4  O  0 1 N N N -13.948 48.358 4.969  3.463  3.521  0.831  O12  9LV 25 
9LV O13  O5  O  0 1 N N N -16.296 48.191 4.226  4.247  3.167  -1.516 O13  9LV 26 
9LV C30  C19 C  0 1 Y N N -14.734 50.058 7.189  5.807  0.990  -0.513 C30  9LV 27 
9LV C35  C20 C  0 1 Y N N -15.063 50.614 8.416  6.617  -0.043 -0.084 C35  9LV 28 
9LV C36  C21 C  0 1 Y N N -16.385 50.787 8.773  6.334  -0.699 1.100  C36  9LV 29 
9LV C34  C22 C  0 1 Y N N -17.403 50.407 7.908  5.240  -0.321 1.855  C34  9LV 30 
9LV C18  C23 C  0 1 Y N N -17.085 49.851 6.678  4.429  0.714  1.426  C18  9LV 31 
9LV CL29 CL1 CL 0 0 N N N -18.388 49.393 5.634  3.054  1.189  2.374  CL29 9LV 32 
9LV C25  C24 C  0 1 Y N N -14.242 50.655 -2.144 -0.661 -3.646 -0.210 C25  9LV 33 
9LV BR33 BR1 BR 0 0 N N N -14.080 49.064 -3.158 0.006  -5.262 0.511  BR33 9LV 34 
9LV C27  C25 C  0 1 Y N N -14.274 51.874 -2.802 -1.943 -3.594 -0.726 C27  9LV 35 
9LV C31  C26 C  0 1 Y N N -13.737 57.517 -0.850 -4.966 0.031  -0.638 C31  9LV 36 
9LV H1   H1  H  0 1 N N N -16.756 52.125 1.612  -0.315 0.658  1.080  H1   9LV 37 
9LV H2   H2  H  0 1 N N N -16.174 50.455 1.300  1.344  0.029  0.932  H2   9LV 38 
9LV H3   H3  H  0 1 N N N -14.415 54.008 -2.556 -3.438 -2.385 -1.654 H3   9LV 39 
9LV H4   H4  H  0 1 N N N -14.309 49.596 -0.279 1.135  -2.548 0.179  H4   9LV 40 
9LV H5   H5  H  0 1 N N N -16.130 51.986 3.922  0.302  2.701  -0.117 H5   9LV 41 
9LV H6   H6  H  0 1 N N N -17.069 50.511 3.511  1.454  2.455  1.222  H6   9LV 42 
9LV H7   H7  H  0 1 N N N -12.893 59.337 -1.563 -6.488 -0.209 0.842  H7   9LV 43 
9LV H8   H8  H  0 1 N N N -8.953  60.070 -0.004 -8.155 1.832  3.051  H8   9LV 44 
9LV H9   H9  H  0 1 N N N -10.356 56.871 0.850  -4.978 3.769  0.302  H9   9LV 45 
9LV H10  H10 H  0 1 N N N -12.189 55.228 1.080  -3.455 2.942  -1.443 H10  9LV 46 
9LV H11  H11 H  0 1 N N N -15.393 55.839 0.748  -3.629 -0.442 -2.851 H11  9LV 47 
9LV H12  H12 H  0 1 N N N -15.240 55.475 -1.005 -3.002 1.209  -3.074 H12  9LV 48 
9LV H13  H13 H  0 1 N N N -12.922 50.338 4.159  1.268  2.005  -2.573 H13  9LV 49 
9LV H14  H14 H  0 1 N N N -13.833 51.872 4.363  2.938  1.386  -2.557 H14  9LV 50 
9LV H15  H15 H  0 1 N N N -12.982 50.477 1.797  2.234  -0.613 -1.334 H15  9LV 51 
9LV H16  H16 H  0 1 N N N -12.589 52.139 2.355  1.197  -0.433 -2.770 H16  9LV 52 
9LV H17  H17 H  0 1 N N N -13.697 49.925 6.917  6.028  1.502  -1.438 H17  9LV 53 
9LV H18  H18 H  0 1 N N N -14.280 50.914 9.097  7.472  -0.340 -0.674 H18  9LV 54 
9LV H19  H19 H  0 1 N N N -16.629 51.221 9.731  6.968  -1.507 1.435  H19  9LV 55 
9LV H20  H20 H  0 1 N N N -18.436 50.544 8.192  5.019  -0.833 2.780  H20  9LV 56 
9LV H21  H21 H  0 1 N N N -14.206 51.914 -3.879 -2.562 -4.479 -0.717 H21  9LV 57 
9LV H22  H22 H  0 1 N N N -14.689 57.705 -1.325 -4.957 -1.015 -0.907 H22  9LV 58 
# 
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 
9LV BR33 C25 SING N N 1  
9LV C27  C25 DOUB Y N 2  
9LV C27  C15 SING Y N 3  
9LV C25  C17 SING Y N 4  
9LV C15  C6  DOUB Y N 5  
9LV O22  C11 DOUB N N 6  
9LV C24  C31 DOUB Y N 7  
9LV C24  C21 SING Y N 8  
9LV C31  C26 SING Y N 9  
9LV C17  C5  DOUB Y N 10 
9LV C6   C5  SING Y N 11 
9LV C6   N2  SING N N 12 
9LV C11  C21 SING N N 13 
9LV C11  O28 SING N N 14 
9LV C21  C23 DOUB Y N 15 
9LV C26  C14 SING N N 16 
9LV C26  C32 DOUB Y N 17 
9LV C5   C4  SING N N 18 
9LV C14  N2  SING N N 19 
9LV N2   C3  SING N N 20 
9LV C23  C32 SING Y N 21 
9LV C4   C3  SING N N 22 
9LV C4   C10 SING N N 23 
9LV C4   C9  SING N N 24 
9LV C3   O16 DOUB N N 25 
9LV C10  C20 SING N N 26 
9LV C9   C19 SING N N 27 
9LV C20  N8  SING N N 28 
9LV N8   C19 SING N N 29 
9LV N8   S1  SING N N 30 
9LV O13  S1  DOUB N N 31 
9LV S1   O12 DOUB N N 32 
9LV S1   C7  SING N N 33 
9LV CL29 C18 SING N N 34 
9LV C7   C18 DOUB Y N 35 
9LV C7   C30 SING Y N 36 
9LV C18  C34 SING Y N 37 
9LV C30  C35 DOUB Y N 38 
9LV C34  C36 DOUB Y N 39 
9LV C35  C36 SING Y N 40 
9LV C10  H1  SING N N 41 
9LV C10  H2  SING N N 42 
9LV C15  H3  SING N N 43 
9LV C17  H4  SING N N 44 
9LV C20  H5  SING N N 45 
9LV C20  H6  SING N N 46 
9LV C24  H7  SING N N 47 
9LV O28  H8  SING N N 48 
9LV C23  H9  SING N N 49 
9LV C32  H10 SING N N 50 
9LV C14  H11 SING N N 51 
9LV C14  H12 SING N N 52 
9LV C19  H13 SING N N 53 
9LV C19  H14 SING N N 54 
9LV C9   H15 SING N N 55 
9LV C9   H16 SING N N 56 
9LV C30  H17 SING N N 57 
9LV C35  H18 SING N N 58 
9LV C36  H19 SING N N 59 
9LV C34  H20 SING N N 60 
9LV C27  H21 SING N N 61 
9LV C31  H22 SING N N 62 
# 
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 
9LV SMILES           ACDLabs              12.01 "C41(C(N(c2c1cc(Br)cc2)Cc3ccc(cc3)C(O)=O)=O)CCN(CC4)S(c5c(cccc5)Cl)(=O)=O"                                                                                                   
9LV InChI            InChI                1.03  "InChI=1S/C26H22BrClN2O5S/c27-19-9-10-22-20(15-19)26(25(33)30(22)16-17-5-7-18(8-6-17)24(31)32)11-13-29(14-12-26)36(34,35)23-4-2-1-3-21(23)28/h1-10,15H,11-14,16H2,(H,31,32)" 
9LV InChIKey         InChI                1.03  SWIFZZMVSPDAPN-UHFFFAOYSA-N                                                                                                                                                  
9LV SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4ccccc4Cl)c5cc(Br)ccc25)cc1"                                                                                                     
9LV SMILES           CACTVS               3.385 "OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4ccccc4Cl)c5cc(Br)ccc25)cc1"                                                                                                     
9LV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br)Cl"                                                                                                     
9LV SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(c(c1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br)Cl"                                                                                                     
# 
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 
9LV "SYSTEMATIC NAME" ACDLabs              12.01 
;4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
;
9LV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;4-[[5-bromanyl-1'-(2-chlorophenyl)sulfonyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]methyl]benzoic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9LV "Create component" 2017-05-19 RCSB 
9LV "Initial release"  2017-07-05 RCSB 
# 
