data_9NP
# 
_chem_comp.id                                    9NP 
_chem_comp.name                                  "(2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H33 N7 O" 
_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                        483.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9NP 
_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        5Q1H 
_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 
9NP N3  N1  N 0 1 Y N N 28.524 16.979 6.418  -1.352 -3.148 0.948  N3  9NP 1  
9NP C4  C1  C 0 1 N N N 31.779 19.221 4.220  -0.623 0.990  0.388  C4  9NP 2  
9NP C8  C2  C 0 1 Y N N 26.495 16.921 0.148  4.853  -1.656 -0.623 C8  9NP 3  
9NP C10 C3  C 0 1 Y N N 30.190 18.482 6.903  -2.931 -1.654 0.488  C10 9NP 4  
9NP C15 C4  C 0 1 Y N N 27.065 17.126 1.491  3.402  -1.774 -0.360 C15 9NP 5  
9NP C17 C5  C 0 1 Y N N 28.662 16.534 3.197  1.583  -2.819 0.809  C17 9NP 6  
9NP C20 C6  C 0 1 Y N N 28.117 16.332 1.942  2.934  -2.710 0.564  C20 9NP 7  
9NP C21 C7  C 0 1 N N N 30.024 21.034 4.815  -2.783 0.836  -0.820 C21 9NP 8  
9NP C22 C8  C 0 1 N N N 33.364 17.361 3.845  0.986  2.779  0.773  C22 9NP 9  
9NP C24 C9  C 0 1 Y N N 29.537 17.083 8.745  -3.755 -3.681 1.529  C24 9NP 10 
9NP C26 C10 C 0 1 N N N 30.181 21.882 3.562  -2.518 2.253  -1.331 C26 9NP 11 
9NP C28 C11 C 0 1 N N N 33.911 16.649 5.087  2.084  3.435  -0.067 C28 9NP 12 
9NP O16 O1  O 0 1 N N N 32.624 20.103 4.086  -0.594 0.744  1.575  O16 9NP 13 
9NP N13 N2  N 0 1 N N N 32.049 17.918 4.123  0.085  2.027  -0.103 N13 9NP 14 
9NP C34 C12 C 0 1 N N N 35.277 15.978 4.800  3.025  4.221  0.849  C34 9NP 15 
9NP C35 C13 C 0 1 N N N 35.193 15.006 3.605  2.233  5.302  1.587  C35 9NP 16 
9NP C33 C14 C 0 1 N N N 34.656 15.713 2.368  1.135  4.646  2.427  C33 9NP 17 
9NP C27 C15 C 0 1 N N N 33.271 16.402 2.659  0.194  3.860  1.512  C27 9NP 18 
9NP C9  C16 C 0 1 N N S 30.315 19.548 4.518  -1.451 0.137  -0.538 C9  9NP 19 
9NP C31 C17 C 0 1 N N N 29.946 23.380 3.849  -3.850 2.951  -1.613 C31 9NP 20 
9NP C36 C18 C 0 1 N N N 28.550 23.626 4.429  -4.624 2.164  -2.672 C36 9NP 21 
9NP C32 C19 C 0 1 N N N 28.278 22.716 5.661  -4.889 0.747  -2.161 C32 9NP 22 
9NP C25 C20 C 0 1 N N N 28.594 21.226 5.359  -3.558 0.048  -1.879 C25 9NP 23 
9NP N2  N3  N 0 1 Y N N 29.794 18.612 5.563  -1.704 -1.162 0.090  N2  9NP 24 
9NP C23 C21 C 0 1 Y N N 31.144 19.139 7.676  -4.228 -1.161 0.445  C23 9NP 25 
9NP C29 C22 C 0 1 Y N N 31.274 18.751 9.004  -5.266 -1.922 0.939  C29 9NP 26 
9NP C30 C23 C 0 1 Y N N 30.482 17.736 9.530  -5.023 -3.178 1.477  C30 9NP 27 
9NP C12 C24 C 0 1 Y N N 29.392 17.466 7.411  -2.685 -2.927 1.034  C12 9NP 28 
9NP C1  C25 C 0 1 Y N N 28.805 17.690 5.347  -0.768 -2.114 0.393  C1  9NP 29 
9NP C14 C26 C 0 1 Y N N 28.162 17.523 4.038  0.682  -1.993 0.133  C14 9NP 30 
9NP C18 C27 C 0 1 Y N N 27.124 18.328 3.583  1.151  -1.054 -0.787 C18 9NP 31 
9NP C19 C28 C 0 1 Y N N 26.577 18.129 2.325  2.501  -0.945 -1.032 C19 9NP 32 
9NP N7  N4  N 0 1 Y N N 26.892 16.001 -0.734 5.455  -0.802 -1.485 N7  9NP 33 
9NP N5  N5  N 0 1 Y N N 26.154 16.119 -1.851 6.723  -1.024 -1.412 N5  9NP 34 
9NP N6  N6  N 0 1 Y N N 25.332 17.098 -1.642 6.938  -1.962 -0.558 N6  9NP 35 
9NP N11 N7  N 0 1 Y N N 25.519 17.627 -0.405 5.818  -2.359 -0.060 N11 9NP 36 
9NP H1  H1  H 0 1 N N N 29.485 15.917 3.528  1.221  -3.546 1.521  H1  9NP 37 
9NP H2  H2  H 0 1 N N N 28.510 15.552 1.306  3.631  -3.348 1.086  H2  9NP 38 
9NP H3  H3  H 0 1 N N N 30.738 21.386 5.574  -3.369 0.884  0.097  H3  9NP 39 
9NP H4  H4  H 0 1 N N N 34.056 18.174 3.580  1.438  2.101  1.497  H4  9NP 40 
9NP H5  H5  H 0 1 N N N 28.927 16.294 9.160  -3.577 -4.659 1.951  H5  9NP 41 
9NP H6  H6  H 0 1 N N N 29.452 21.545 2.811  -1.966 2.814  -0.577 H6  9NP 42 
9NP H7  H7  H 0 1 N N N 31.200 21.751 3.169  -1.931 2.205  -2.249 H7  9NP 43 
9NP H8  H8  H 0 1 N N N 34.037 17.385 5.895  2.648  2.665  -0.593 H8  9NP 44 
9NP H9  H9  H 0 1 N N N 33.193 15.878 5.402  1.632  4.113  -0.791 H9  9NP 45 
9NP H10 H10 H 0 1 N N N 31.292 17.277 4.251  -0.002 2.274  -1.037 H10 9NP 46 
9NP H11 H11 H 0 1 N N N 35.595 15.419 5.693  3.477  3.543  1.573  H11 9NP 47 
9NP H12 H12 H 0 1 N N N 36.018 16.759 4.573  3.807  4.688  0.251  H12 9NP 48 
9NP H13 H13 H 0 1 N N N 34.522 14.174 3.864  2.904  5.862  2.239  H13 9NP 49 
9NP H14 H14 H 0 1 N N N 36.198 14.614 3.388  1.781  5.979  0.863  H14 9NP 50 
9NP H15 H15 H 0 1 N N N 34.527 14.976 1.562  1.587  3.968  3.151  H15 9NP 51 
9NP H16 H16 H 0 1 N N N 35.378 16.480 2.052  0.571  5.416  2.953  H16 9NP 52 
9NP H17 H17 H 0 1 N N N 32.957 16.965 1.768  -0.258 4.538  0.787  H17 9NP 53 
9NP H18 H18 H 0 1 N N N 32.525 15.625 2.884  -0.588 3.393  2.110  H18 9NP 54 
9NP H19 H19 H 0 1 N N N 29.762 19.316 3.596  -0.913 -0.010 -1.475 H19 9NP 55 
9NP H20 H20 H 0 1 N N N 30.700 23.729 4.570  -4.436 3.000  -0.696 H20 9NP 56 
9NP H21 H21 H 0 1 N N N 30.048 23.944 2.910  -3.661 3.961  -1.977 H21 9NP 57 
9NP H22 H22 H 0 1 N N N 28.471 24.679 4.738  -5.573 2.661  -2.873 H22 9NP 58 
9NP H23 H23 H 0 1 N N N 27.798 23.414 3.654  -4.038 2.116  -3.590 H23 9NP 59 
9NP H24 H24 H 0 1 N N N 28.909 23.051 6.497  -5.476 0.795  -1.243 H24 9NP 60 
9NP H25 H25 H 0 1 N N N 27.218 22.805 5.942  -5.441 0.186  -2.916 H25 9NP 61 
9NP H26 H26 H 0 1 N N N 27.877 20.856 4.611  -2.971 -0.000 -2.797 H26 9NP 62 
9NP H27 H27 H 0 1 N N N 28.487 20.646 6.287  -3.747 -0.961 -1.515 H27 9NP 63 
9NP H28 H28 H 0 1 N N N 31.760 19.922 7.259  -4.423 -0.184 0.027  H28 9NP 64 
9NP H29 H29 H 0 1 N N N 31.999 19.244 9.635  -6.275 -1.538 0.906  H29 9NP 65 
9NP H30 H30 H 0 1 N N N 30.602 17.450 10.564 -5.846 -3.764 1.860  H30 9NP 66 
9NP H31 H31 H 0 1 N N N 26.740 19.115 4.215  0.454  -0.415 -1.310 H31 9NP 67 
9NP H32 H32 H 0 1 N N N 25.765 18.757 1.989  2.864  -0.218 -1.744 H32 9NP 68 
9NP H33 H33 H 0 1 N N N 27.621 15.332 -0.587 5.015  -0.148 -2.051 H33 9NP 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 
9NP N5  N6  DOUB Y N 1  
9NP N5  N7  SING Y N 2  
9NP N6  N11 SING Y N 3  
9NP N7  C8  SING Y N 4  
9NP N11 C8  DOUB Y N 5  
9NP C8  C15 SING N N 6  
9NP C15 C20 DOUB Y N 7  
9NP C15 C19 SING Y N 8  
9NP C20 C17 SING Y N 9  
9NP C19 C18 DOUB Y N 10 
9NP C33 C27 SING N N 11 
9NP C33 C35 SING N N 12 
9NP C27 C22 SING N N 13 
9NP C17 C14 DOUB Y N 14 
9NP C26 C31 SING N N 15 
9NP C26 C21 SING N N 16 
9NP C18 C14 SING Y N 17 
9NP C35 C34 SING N N 18 
9NP C22 N13 SING N N 19 
9NP C22 C28 SING N N 20 
9NP C31 C36 SING N N 21 
9NP C14 C1  SING N N 22 
9NP O16 C4  DOUB N N 23 
9NP N13 C4  SING N N 24 
9NP C4  C9  SING N N 25 
9NP C36 C32 SING N N 26 
9NP C9  C21 SING N N 27 
9NP C9  N2  SING N N 28 
9NP C34 C28 SING N N 29 
9NP C21 C25 SING N N 30 
9NP C1  N2  SING Y N 31 
9NP C1  N3  DOUB Y N 32 
9NP C25 C32 SING N N 33 
9NP N2  C10 SING Y N 34 
9NP N3  C12 SING Y N 35 
9NP C10 C12 DOUB Y N 36 
9NP C10 C23 SING Y N 37 
9NP C12 C24 SING Y N 38 
9NP C23 C29 DOUB Y N 39 
9NP C24 C30 DOUB Y N 40 
9NP C29 C30 SING Y N 41 
9NP C17 H1  SING N N 42 
9NP C20 H2  SING N N 43 
9NP C21 H3  SING N N 44 
9NP C22 H4  SING N N 45 
9NP C24 H5  SING N N 46 
9NP C26 H6  SING N N 47 
9NP C26 H7  SING N N 48 
9NP C28 H8  SING N N 49 
9NP C28 H9  SING N N 50 
9NP N13 H10 SING N N 51 
9NP C34 H11 SING N N 52 
9NP C34 H12 SING N N 53 
9NP C35 H13 SING N N 54 
9NP C35 H14 SING N N 55 
9NP C33 H15 SING N N 56 
9NP C33 H16 SING N N 57 
9NP C27 H17 SING N N 58 
9NP C27 H18 SING N N 59 
9NP C9  H19 SING N N 60 
9NP C31 H20 SING N N 61 
9NP C31 H21 SING N N 62 
9NP C36 H22 SING N N 63 
9NP C36 H23 SING N N 64 
9NP C32 H24 SING N N 65 
9NP C32 H25 SING N N 66 
9NP C25 H26 SING N N 67 
9NP C25 H27 SING N N 68 
9NP C23 H28 SING N N 69 
9NP C29 H29 SING N N 70 
9NP C30 H30 SING N N 71 
9NP C18 H31 SING N N 72 
9NP C19 H32 SING N N 73 
9NP N7  H33 SING N N 74 
# 
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 
9NP SMILES           ACDLabs              12.01 "n4c1c(cccc1)n(C(C(=O)NC2CCCCC2)C3CCCCC3)c4c6ccc(c5nnnn5)cc6"                                                                                                                                               
9NP InChI            InChI                1.03  "InChI=1S/C28H33N7O/c36-28(29-22-11-5-2-6-12-22)25(19-9-3-1-4-10-19)35-24-14-8-7-13-23(24)30-27(35)21-17-15-20(16-18-21)26-31-33-34-32-26/h7-8,13-19,22,25H,1-6,9-12H2,(H,29,36)(H,31,32,33,34)/t25-/m0/s1" 
9NP InChIKey         InChI                1.03  WMTZCRYRUZAGRY-VWLOTQADSA-N                                                                                                                                                                                 
9NP SMILES_CANONICAL CACTVS               3.385 "O=C(NC1CCCCC1)[C@H](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6"                                                                                                                                            
9NP SMILES           CACTVS               3.385 "O=C(NC1CCCCC1)[CH](C2CCCCC2)n3c4ccccc4nc3c5ccc(cc5)c6[nH]nnn6"                                                                                                                                             
9NP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(n2[C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)c6[nH]nnn6"                                                                                                                                       
9NP SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(n2C(C3CCCCC3)C(=O)NC4CCCCC4)c5ccc(cc5)c6[nH]nnn6"                                                                                                                                            
# 
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 
9NP "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-N,2-dicyclohexyl-2-{2-[4-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazol-1-yl}acetamide"               
9NP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N},2-dicyclohexyl-2-[2-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]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 
9NP "Create component" 2017-05-19 RCSB 
9NP "Initial release"  2017-07-05 RCSB 
# 
