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 #