data_9N1
# 
_chem_comp.id                                    9N1 
_chem_comp.name                                  "(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H37 N3 O3" 
_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                        475.622 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9N1 
_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        5Q19 
_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 
9N1 N3  N1  N 0 1 Y N N 13.658 25.973 2.495  1.298  1.132  -2.301 N3  9N1 1  
9N1 C4  C1  C 0 1 Y N N 15.717 24.860 3.230  1.932  -0.737 -0.806 C4  9N1 2  
9N1 C5  C2  C 0 1 N N N 12.957 22.009 4.662  -1.812 0.163  0.745  C5  9N1 3  
9N1 C6  C3  C 0 1 N N S 13.744 23.278 5.020  -0.352 0.521  0.849  C6  9N1 4  
9N1 C7  C4  C 0 1 Y N N 12.090 24.879 3.758  -0.354 2.082  -1.157 C7  9N1 5  
9N1 C8  C5  C 0 1 Y N N 12.300 25.863 2.798  0.406  2.152  -2.337 C8  9N1 6  
9N1 C15 C6  C 0 1 Y N N 18.481 24.442 3.161  3.421  -2.962 -0.077 C15 9N1 7  
9N1 C21 C7  C 0 1 Y N N 11.211 26.571 2.290  0.144  3.166  -3.265 C21 9N1 8  
9N1 C22 C8  C 0 1 N N N 14.050 25.130 6.768  1.290  2.080  1.906  C22 9N1 9  
9N1 C24 C9  C 0 1 N N N 15.645 22.734 0.416  5.391  0.396  -1.327 C24 9N1 10 
9N1 C26 C10 C 0 1 N N N 13.422 19.650 1.918  -3.828 -2.909 0.649  C26 9N1 11 
9N1 C28 C11 C 0 1 Y N N 9.741  25.285 3.723  -1.596 4.006  -1.852 C28 9N1 12 
9N1 O13 O1  O 0 1 N N N 12.240 21.443 5.485  -2.658 1.021  0.883  O13 9N1 13 
9N1 N10 N2  N 0 1 N N N 13.111 21.587 3.404  -2.178 -1.111 0.499  N10 9N1 14 
9N1 C18 C12 C 0 1 N N N 12.453 20.407 2.844  -3.590 -1.441 0.292  C18 9N1 15 
9N1 C27 C13 C 0 1 N N N 11.191 20.835 2.085  -3.959 -1.206 -1.175 C27 9N1 16 
9N1 C33 C14 C 0 1 N N N 10.504 19.634 1.389  -5.434 -1.551 -1.391 C33 9N1 17 
9N1 C34 C15 C 0 1 N N N 11.469 18.904 0.462  -5.672 -3.019 -1.034 C34 9N1 18 
9N1 C32 C16 C 0 1 N N N 12.723 18.452 1.231  -5.303 -3.254 0.433  C32 9N1 19 
9N1 C14 C17 C 0 1 N N N 13.587 23.679 6.508  -0.171 1.624  1.893  C14 9N1 20 
9N1 C23 C18 C 0 1 N N N 14.360 22.726 7.430  -0.549 1.086  3.275  C23 9N1 21 
9N1 C30 C19 C 0 1 N N N 14.173 23.085 8.908  -0.368 2.189  4.319  C30 9N1 22 
9N1 C35 C20 C 0 1 N N N 14.619 24.518 9.191  1.092  2.645  4.332  C35 9N1 23 
9N1 C31 C21 C 0 1 N N N 13.901 25.527 8.261  1.471  3.183  2.951  C31 9N1 24 
9N1 N2  N3  N 0 1 Y N N 13.371 24.377 4.050  0.128  0.996  -0.451 N2  9N1 25 
9N1 C19 C22 C 0 1 Y N N 10.817 24.571 4.239  -1.355 3.015  -0.924 C19 9N1 26 
9N1 C29 C23 C 0 1 Y N N 9.933  26.271 2.764  -0.846 4.075  -3.017 C29 9N1 27 
9N1 C1  C24 C 0 1 Y N N 14.258 25.075 3.256  1.139  0.447  -1.194 C1  9N1 28 
9N1 C11 C25 C 0 1 Y N N 16.588 25.692 3.951  1.290  -1.901 -0.380 C11 9N1 29 
9N1 C16 C26 C 0 1 Y N N 17.960 25.484 3.918  2.032  -3.003 -0.019 C16 9N1 30 
9N1 O20 O2  O 0 1 N N N 19.852 24.284 3.167  4.146  -4.053 0.280  O20 9N1 31 
9N1 C25 C27 C 0 1 N N N 20.438 23.378 2.217  3.417  -5.206 0.705  C25 9N1 32 
9N1 C12 C28 C 0 1 Y N N 17.638 23.605 2.438  4.068  -1.811 -0.505 C12 9N1 33 
9N1 C9  C29 C 0 1 Y N N 16.268 23.815 2.471  3.332  -0.698 -0.870 C9  9N1 34 
9N1 O17 O3  O 0 1 N N N 15.368 23.030 1.785  3.963  0.429  -1.288 O17 9N1 35 
9N1 H1  H1  H 0 1 N N N 14.809 23.051 4.862  0.218  -0.359 1.148  H1  9N1 36 
9N1 H2  H2  H 0 1 N N N 11.354 27.338 1.543  0.722  3.230  -4.174 H2  9N1 37 
9N1 H3  H3  H 0 1 N N N 15.107 25.223 6.479  1.931  1.235  2.155  H3  9N1 38 
9N1 H4  H4  H 0 1 N N N 13.442 25.812 6.156  1.559  2.463  0.922  H4  9N1 39 
9N1 H5  H5  H 0 1 N N N 14.842 22.103 0.007  5.778  0.197  -0.327 H5  9N1 40 
9N1 H6  H6  H 0 1 N N N 15.703 23.671 -0.157 5.718  -0.393 -2.006 H6  9N1 41 
9N1 H7  H7  H 0 1 N N N 16.604 22.200 0.343  5.768  1.356  -1.678 H7  9N1 42 
9N1 H8  H8  H 0 1 N N N 14.269 19.278 2.513  -3.210 -3.543 0.013  H8  9N1 43 
9N1 H9  H9  H 0 1 N N N 13.792 20.340 1.145  -3.566 -3.076 1.693  H9  9N1 44 
9N1 H10 H10 H 0 1 N N N 8.742  25.070 4.073  -2.375 4.732  -1.672 H10 9N1 45 
9N1 H11 H11 H 0 1 N N N 13.716 22.112 2.806  -1.506 -1.809 0.459  H11 9N1 46 
9N1 H12 H12 H 0 1 N N N 12.156 19.733 3.661  -4.208 -0.807 0.928  H12 9N1 47 
9N1 H13 H13 H 0 1 N N N 11.469 21.577 1.322  -3.789 -0.160 -1.429 H13 9N1 48 
9N1 H14 H14 H 0 1 N N N 10.484 21.287 2.796  -3.341 -1.840 -1.811 H14 9N1 49 
9N1 H15 H15 H 0 1 N N N 9.651  20.001 0.800  -6.052 -0.917 -0.755 H15 9N1 50 
9N1 H16 H16 H 0 1 N N N 10.145 18.933 2.157  -5.697 -1.383 -2.435 H16 9N1 51 
9N1 H17 H17 H 0 1 N N N 11.769 19.580 -0.352 -6.723 -3.264 -1.188 H17 9N1 52 
9N1 H18 H18 H 0 1 N N N 10.966 18.021 0.040  -5.054 -3.653 -1.670 H18 9N1 53 
9N1 H19 H19 H 0 1 N N N 12.429 17.720 1.998  -5.473 -4.300 0.687  H19 9N1 54 
9N1 H20 H20 H 0 1 N N N 13.426 17.983 0.527  -5.921 -2.620 1.069  H20 9N1 55 
9N1 H21 H21 H 0 1 N N N 12.520 23.612 6.766  -0.813 2.469  1.645  H21 9N1 56 
9N1 H22 H22 H 0 1 N N N 13.999 21.700 7.265  -1.590 0.762  3.266  H22 9N1 57 
9N1 H23 H23 H 0 1 N N N 15.430 22.782 7.183  0.093  0.241  3.524  H23 9N1 58 
9N1 H24 H24 H 0 1 N N N 13.110 22.982 9.170  -1.010 3.034  4.070  H24 9N1 59 
9N1 H25 H25 H 0 1 N N N 14.770 22.396 9.523  -0.638 1.806  5.303  H25 9N1 60 
9N1 H26 H26 H 0 1 N N N 15.705 24.593 9.031  1.222  3.431  5.076  H26 9N1 61 
9N1 H27 H27 H 0 1 N N N 14.385 24.766 10.237 1.734  1.800  4.581  H27 9N1 62 
9N1 H28 H28 H 0 1 N N N 14.339 26.525 8.411  2.511  3.508  2.960  H28 9N1 63 
9N1 H29 H29 H 0 1 N N N 12.832 25.553 8.519  0.829  4.028  2.702  H29 9N1 64 
9N1 H30 H30 H 0 1 N N N 10.672 23.805 4.986  -1.942 2.965  -0.019 H30 9N1 65 
9N1 H31 H31 H 0 1 N N N 9.082  26.813 2.380  -1.045 4.856  -3.736 H31 9N1 66 
9N1 H32 H32 H 0 1 N N N 16.186 26.504 4.539  0.211  -1.937 -0.333 H32 9N1 67 
9N1 H33 H33 H 0 1 N N N 18.620 26.130 4.479  1.534  -3.904 0.310  H33 9N1 68 
9N1 H34 H34 H 0 1 N N N 21.530 23.364 2.349  4.114  -6.003 0.960  H34 9N1 69 
9N1 H35 H35 H 0 1 N N N 20.036 22.367 2.379  2.816  -4.955 1.579  H35 9N1 70 
9N1 H36 H36 H 0 1 N N N 20.196 23.710 1.197  2.763  -5.540 -0.101 H36 9N1 71 
9N1 H37 H37 H 0 1 N N N 18.049 22.795 1.853  5.146  -1.785 -0.553 H37 9N1 72 
# 
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 
9N1 C24 O17 SING N N 1  
9N1 C34 C32 SING N N 2  
9N1 C34 C33 SING N N 3  
9N1 C32 C26 SING N N 4  
9N1 C33 C27 SING N N 5  
9N1 O17 C9  SING N N 6  
9N1 C26 C18 SING N N 7  
9N1 C27 C18 SING N N 8  
9N1 C25 O20 SING N N 9  
9N1 C21 C29 DOUB Y N 10 
9N1 C21 C8  SING Y N 11 
9N1 C12 C9  DOUB Y N 12 
9N1 C12 C15 SING Y N 13 
9N1 C9  C4  SING Y N 14 
9N1 N3  C8  SING Y N 15 
9N1 N3  C1  DOUB Y N 16 
9N1 C29 C28 SING Y N 17 
9N1 C8  C7  DOUB Y N 18 
9N1 C18 N10 SING N N 19 
9N1 C15 O20 SING N N 20 
9N1 C15 C16 DOUB Y N 21 
9N1 C4  C1  SING N N 22 
9N1 C4  C11 DOUB Y N 23 
9N1 C1  N2  SING Y N 24 
9N1 N10 C5  SING N N 25 
9N1 C28 C19 DOUB Y N 26 
9N1 C7  N2  SING Y N 27 
9N1 C7  C19 SING Y N 28 
9N1 C16 C11 SING Y N 29 
9N1 N2  C6  SING N N 30 
9N1 C5  C6  SING N N 31 
9N1 C5  O13 DOUB N N 32 
9N1 C6  C14 SING N N 33 
9N1 C14 C22 SING N N 34 
9N1 C14 C23 SING N N 35 
9N1 C22 C31 SING N N 36 
9N1 C23 C30 SING N N 37 
9N1 C31 C35 SING N N 38 
9N1 C30 C35 SING N N 39 
9N1 C6  H1  SING N N 40 
9N1 C21 H2  SING N N 41 
9N1 C22 H3  SING N N 42 
9N1 C22 H4  SING N N 43 
9N1 C24 H5  SING N N 44 
9N1 C24 H6  SING N N 45 
9N1 C24 H7  SING N N 46 
9N1 C26 H8  SING N N 47 
9N1 C26 H9  SING N N 48 
9N1 C28 H10 SING N N 49 
9N1 N10 H11 SING N N 50 
9N1 C18 H12 SING N N 51 
9N1 C27 H13 SING N N 52 
9N1 C27 H14 SING N N 53 
9N1 C33 H15 SING N N 54 
9N1 C33 H16 SING N N 55 
9N1 C34 H17 SING N N 56 
9N1 C34 H18 SING N N 57 
9N1 C32 H19 SING N N 58 
9N1 C32 H20 SING N N 59 
9N1 C14 H21 SING N N 60 
9N1 C23 H22 SING N N 61 
9N1 C23 H23 SING N N 62 
9N1 C30 H24 SING N N 63 
9N1 C30 H25 SING N N 64 
9N1 C35 H26 SING N N 65 
9N1 C35 H27 SING N N 66 
9N1 C31 H28 SING N N 67 
9N1 C31 H29 SING N N 68 
9N1 C19 H30 SING N N 69 
9N1 C29 H31 SING N N 70 
9N1 C11 H32 SING N N 71 
9N1 C16 H33 SING N N 72 
9N1 C25 H34 SING N N 73 
9N1 C25 H35 SING N N 74 
9N1 C25 H36 SING N N 75 
9N1 C12 H37 SING N N 76 
# 
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 
9N1 SMILES           ACDLabs              12.01 "n3c5c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3c4ccc(OC)cc4OC)cccc5"                                                                                                                                   
9N1 InChI            InChI                1.03  "InChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1" 
9N1 InChIKey         InChI                1.03  VLEYYMSDWNFSEN-MHZLTWQESA-N                                                                                                                                                                  
9N1 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5"                                                                                                                                
9N1 SMILES           CACTVS               3.385 "COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5"                                                                                                                                  
9N1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5"                                                                                                                                
9N1 SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)OC)c2nc3ccccc3n2C(C4CCCCC4)C(=O)NC5CCCCC5"                                                                                                                                     
# 
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 
9N1 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide"    
9N1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N},2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)benzimidazol-1-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9N1 "Create component" 2017-05-19 RCSB 
9N1 "Initial release"  2017-07-05 RCSB 
# 
