data_9LP
# 
_chem_comp.id                                    9LP 
_chem_comp.name                                  "trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 Cl F2 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                     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                        582.059 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9LP 
_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        5Q0U 
_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 
9LP C4   C1  C  0 1 N N N 13.973 22.380 6.881  -0.499 -2.134 1.923  C4   9LP 1  
9LP C5   C2  C  0 1 N N N 13.238 23.366 5.973  -1.759 -1.635 1.212  C5   9LP 2  
9LP C6   C3  C  0 1 N N N 13.831 24.783 6.179  -2.970 -1.830 2.126  C6   9LP 3  
9LP C7   C4  C  0 1 N N S 13.285 22.939 4.487  -1.603 -0.150 0.881  C7   9LP 4  
9LP C8   C5  C  0 1 N N N 12.509 21.643 4.157  -0.326 0.061  0.108  C8   9LP 5  
9LP C13  C6  C  0 1 Y N N 13.755 24.784 2.804  -2.993 1.570  -0.349 C13  9LP 6  
9LP C15  C7  C  0 1 Y N N 9.570  26.361 2.987  -6.036 -1.524 -1.636 C15  9LP 7  
9LP C17  C8  C  0 1 Y N N 10.455 24.478 4.191  -4.053 -1.859 -0.316 C17  9LP 8  
9LP C20  C9  C  0 1 Y N N 16.186 25.262 3.059  -2.262 3.906  -0.815 C20  9LP 9  
9LP C21  C10 C  0 1 Y N N 17.520 24.913 2.897  -1.475 5.001  -0.526 C21  9LP 10 
9LP C22  C11 C  0 1 Y N N 17.834 23.713 2.294  -0.568 4.949  0.518  C22  9LP 11 
9LP C24  C12 C  0 1 Y N N 15.521 23.200 2.014  -1.231 2.699  1.003  C24  9LP 12 
9LP C1   C13 C  0 1 N N N 13.768 25.235 7.660  -3.126 -3.315 2.457  C1   9LP 13 
9LP C2   C14 C  0 1 N N N 14.447 24.195 8.596  -1.866 -3.813 3.169  C2   9LP 14 
9LP C3   C15 C  0 1 N N N 13.871 22.800 8.375  -0.655 -3.619 2.255  C3   9LP 15 
9LP O10  O1  O  0 1 N N N 12.338 20.800 5.018  -0.371 0.390  -1.059 O10  9LP 16 
9LP N28  N1  N  0 1 N N N 12.050 21.493 2.899  0.865  -0.115 0.714  N28  9LP 17 
9LP C29  C16 C  0 1 N N N 11.317 20.289 2.503  2.104  0.004  -0.059 C29  9LP 18 
9LP C30  C17 C  0 1 N N N 11.409 20.012 1.010  2.414  -1.334 -0.734 C30  9LP 19 
9LP C31  C18 C  0 1 N N N 10.737 18.670 0.661  3.708  -1.210 -1.540 C31  9LP 20 
9LP C32  C19 C  0 1 N N N 9.279  18.624 1.171  4.858  -0.832 -0.605 C32  9LP 21 
9LP C33  C20 C  0 1 N N N 9.188  18.956 2.675  4.548  0.506  0.070  C33  9LP 22 
9LP C34  C21 C  0 1 N N N 9.866  20.295 2.971  3.254  0.382  0.877  C34  9LP 23 
9LP O35  O2  O  0 1 N N N 8.808  17.238 1.009  6.067  -0.716 -1.358 O35  9LP 24 
9LP S36  S1  S  0 1 N N N 7.361  16.772 0.295  7.310  -1.173 -0.608 S36  9LP 25 
9LP O37  O3  O  0 1 N N N 6.930  15.701 1.110  7.285  -2.694 -0.578 O37  9LP 26 
9LP O38  O4  O  0 1 N N N 6.453  17.959 0.392  8.422  -0.806 -1.413 O38  9LP 27 
9LP O39  O5  O  0 1 N N N 7.759  16.520 -1.044 7.148  -0.742 0.737  O39  9LP 28 
9LP N9   N2  N  0 1 Y N N 12.893 24.088 3.629  -2.742 0.292  0.072  N9   9LP 29 
9LP C12  C22 C  0 1 Y N N 11.665 24.733 3.560  -3.763 -0.505 -0.410 C12  9LP 30 
9LP C11  C23 C  0 1 Y N N 11.848 25.783 2.668  -4.621 0.349  -1.127 C11  9LP 31 
9LP N14  N3  N  0 1 Y N N 13.171 25.801 2.203  -4.098 1.597  -1.052 N14  9LP 32 
9LP C19  C24 C  0 1 Y N N 15.170 24.416 2.619  -2.147 2.746  -0.048 C19  9LP 33 
9LP C23  C25 C  0 1 Y N N 16.852 22.851 1.850  -0.445 3.799  1.279  C23  9LP 34 
9LP CL25 CL1 CL 0 0 N N N 19.511 23.272 2.092  0.419  6.332  0.876  CL25 9LP 35 
9LP C18  C26 C  0 1 Y N N 10.769 26.624 2.362  -5.763 -0.178 -1.740 C18  9LP 36 
9LP C16  C27 C  0 1 Y N N 9.419  25.319 3.874  -5.183 -2.364 -0.926 C16  9LP 37 
9LP F26  F1  F  0 1 N N N 8.217  25.124 4.444  -5.464 -3.682 -0.833 F26  9LP 38 
9LP F27  F2  F  0 1 N N N 8.498  27.139 2.728  -7.139 -2.032 -2.227 F27  9LP 39 
9LP H1   H1  H  0 1 N N N 13.528 21.381 6.759  0.364  -1.995 1.273  H1   9LP 40 
9LP H2   H2  H  0 1 N N N 15.033 22.347 6.590  -0.354 -1.569 2.844  H2   9LP 41 
9LP H3   H3  H  0 1 N N N 12.183 23.394 6.283  -1.903 -2.200 0.291  H3   9LP 42 
9LP H4   H4  H  0 1 N N N 14.882 24.778 5.855  -2.826 -1.265 3.047  H4   9LP 43 
9LP H5   H5  H  0 1 N N N 13.262 25.498 5.566  -3.868 -1.475 1.619  H5   9LP 44 
9LP H6   H6  H  0 1 N N N 14.341 22.725 4.266  -1.568 0.427  1.805  H6   9LP 45 
9LP H7   H7  H  0 1 N N N 10.336 23.664 4.891  -3.395 -2.515 0.233  H7   9LP 46 
9LP H8   H8  H  0 1 N N N 15.933 26.200 3.531  -2.970 3.948  -1.630 H8   9LP 47 
9LP H9   H9  H  0 1 N N N 18.303 25.574 3.239  -1.566 5.901  -1.117 H9   9LP 48 
9LP H10  H10 H  0 1 N N N 14.746 22.529 1.673  -1.138 1.804  1.600  H10  9LP 49 
9LP H11  H11 H  0 1 N N N 14.285 26.201 7.762  -3.990 -3.454 3.108  H11  9LP 50 
9LP H12  H12 H  0 1 N N N 12.715 25.349 7.955  -3.271 -3.880 1.536  H12  9LP 51 
9LP H13  H13 H  0 1 N N N 15.527 24.175 8.388  -1.722 -3.249 4.089  H13  9LP 52 
9LP H14  H14 H  0 1 N N N 14.281 24.491 9.642  -1.977 -4.872 3.405  H14  9LP 53 
9LP H15  H15 H  0 1 N N N 12.813 22.796 8.677  -0.799 -4.184 1.334  H15  9LP 54 
9LP H16  H16 H  0 1 N N N 14.430 22.079 8.989  0.243  -3.974 2.762  H16  9LP 55 
9LP H17  H17 H  0 1 N N N 12.212 22.215 2.226  0.901  -0.321 1.661  H17  9LP 56 
9LP H18  H18 H  0 1 N N N 11.800 19.438 3.006  1.985  0.775  -0.819 H18  9LP 57 
9LP H19  H19 H  0 1 N N N 12.468 19.973 0.715  2.533  -2.106 0.027  H19  9LP 58 
9LP H20  H20 H  0 1 N N N 10.905 20.821 0.461  1.595  -1.603 -1.400 H20  9LP 59 
9LP H21  H21 H  0 1 N N N 10.739 18.542 -0.431 3.930  -2.163 -2.021 H21  9LP 60 
9LP H22  H22 H  0 1 N N N 11.306 17.852 1.127  3.590  -0.438 -2.301 H22  9LP 61 
9LP H23  H23 H  0 1 N N N 8.656  19.322 0.593  4.977  -1.604 0.156  H23  9LP 62 
9LP H24  H24 H  0 1 N N N 8.130  19.013 2.969  5.367  0.775  0.737  H24  9LP 63 
9LP H25  H25 H  0 1 N N N 9.687  18.163 3.251  4.430  1.278  -0.690 H25  9LP 64 
9LP H26  H26 H  0 1 N N N 9.839  20.480 4.055  3.033  1.334  1.358  H26  9LP 65 
9LP H27  H27 H  0 1 N N N 9.323  21.096 2.448  3.372  -0.390 1.638  H27  9LP 66 
9LP H28  H28 H  0 1 N N N 17.118 21.915 1.380  0.265  3.763  2.092  H28  9LP 67 
9LP H29  H29 H  0 1 N N N 10.873 27.443 1.666  -6.428 0.469  -2.293 H29  9LP 68 
9LP H30  H30 H  0 1 N N N 6.135  15.950 1.567  8.038  -3.091 -0.120 H30  9LP 69 
# 
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 
9LP O39  S36 DOUB N N 1  
9LP S36  O38 DOUB N N 2  
9LP S36  O35 SING N N 3  
9LP S36  O37 SING N N 4  
9LP C31  C30 SING N N 5  
9LP C31  C32 SING N N 6  
9LP O35  C32 SING N N 7  
9LP C30  C29 SING N N 8  
9LP C32  C33 SING N N 9  
9LP C23  C24 DOUB Y N 10 
9LP C23  C22 SING Y N 11 
9LP C24  C19 SING Y N 12 
9LP CL25 C22 SING N N 13 
9LP N14  C11 SING Y N 14 
9LP N14  C13 DOUB Y N 15 
9LP C22  C21 DOUB Y N 16 
9LP C18  C11 DOUB Y N 17 
9LP C18  C15 SING Y N 18 
9LP C29  N28 SING N N 19 
9LP C29  C34 SING N N 20 
9LP C19  C13 SING N N 21 
9LP C19  C20 DOUB Y N 22 
9LP C11  C12 SING Y N 23 
9LP C33  C34 SING N N 24 
9LP F27  C15 SING N N 25 
9LP C13  N9  SING Y N 26 
9LP C21  C20 SING Y N 27 
9LP N28  C8  SING N N 28 
9LP C15  C16 DOUB Y N 29 
9LP C12  N9  SING Y N 30 
9LP C12  C17 DOUB Y N 31 
9LP N9   C7  SING N N 32 
9LP C16  C17 SING Y N 33 
9LP C16  F26 SING N N 34 
9LP C8   C7  SING N N 35 
9LP C8   O10 DOUB N N 36 
9LP C7   C5  SING N N 37 
9LP C5   C6  SING N N 38 
9LP C5   C4  SING N N 39 
9LP C6   C1  SING N N 40 
9LP C4   C3  SING N N 41 
9LP C1   C2  SING N N 42 
9LP C3   C2  SING N N 43 
9LP C4   H1  SING N N 44 
9LP C4   H2  SING N N 45 
9LP C5   H3  SING N N 46 
9LP C6   H4  SING N N 47 
9LP C6   H5  SING N N 48 
9LP C7   H6  SING N N 49 
9LP C17  H7  SING N N 50 
9LP C20  H8  SING N N 51 
9LP C21  H9  SING N N 52 
9LP C24  H10 SING N N 53 
9LP C1   H11 SING N N 54 
9LP C1   H12 SING N N 55 
9LP C2   H13 SING N N 56 
9LP C2   H14 SING N N 57 
9LP C3   H15 SING N N 58 
9LP C3   H16 SING N N 59 
9LP N28  H17 SING N N 60 
9LP C29  H18 SING N N 61 
9LP C30  H19 SING N N 62 
9LP C30  H20 SING N N 63 
9LP C31  H21 SING N N 64 
9LP C31  H22 SING N N 65 
9LP C32  H23 SING N N 66 
9LP C33  H24 SING N N 67 
9LP C33  H25 SING N N 68 
9LP C34  H26 SING N N 69 
9LP C34  H27 SING N N 70 
9LP C23  H28 SING N N 71 
9LP C18  H29 SING N N 72 
9LP O37  H30 SING N N 73 
# 
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 
9LP SMILES           ACDLabs              12.01 "C1CCCCC1C(C(=O)NC2CCC(CC2)OS(=O)(O)=O)n4c(nc3c4cc(c(c3)F)F)c5ccc(cc5)Cl" 
9LP InChI            InChI                1.03  
"InChI=1S/C27H30ClF2N3O5S/c28-18-8-6-17(7-9-18)26-32-23-14-21(29)22(30)15-24(23)33(26)25(16-4-2-1-3-5-16)27(34)31-19-10-12-20(13-11-19)38-39(35,36)37/h6-9,14-16,19-20,25H,1-5,10-13H2,(H,31,34)(H,35,36,37)/t19-,20-,25-/m0/s1" 
9LP InChIKey         InChI                1.03  SEHWHKGFYAXJEE-RLSLOFABSA-N 
9LP SMILES_CANONICAL CACTVS               3.385 "O[S](=O)(=O)O[C@@H]1CC[C@H](CC1)NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5" 
9LP SMILES           CACTVS               3.385 "O[S](=O)(=O)O[CH]1CC[CH](CC1)NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5" 
9LP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)Cl" 
9LP SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)NC5CCC(CC5)OS(=O)(=O)O)F)F)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 
9LP "SYSTEMATIC NAME" ACDLabs              12.01 "trans-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)cyclohexyl hydrogen sulfate"     
9LP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[[(2~{S})-2-[2-(4-chlorophenyl)-5,6-bis(fluoranyl)benzimidazol-1-yl]-2-cyclohexyl-ethanoyl]amino]cyclohexyl] hydrogen sulfate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9LP "Create component" 2017-05-19 RCSB 
9LP "Initial release"  2017-07-05 RCSB 
# 
