data_0UU # _chem_comp.id 0UU _chem_comp.name "methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H34 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-06-22 _chem_comp.pdbx_modified_date 2012-07-06 _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 474.595 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0UU _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 4FOC _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 0UU C28 C28 C 0 1 N N N 16.819 12.018 9.634 0.958 -5.939 -1.732 C28 0UU 1 0UU O2 O2 O 0 1 N N N 17.251 10.969 8.726 1.127 -5.129 -0.538 O2 0UU 2 0UU C27 C27 C 0 1 N N N 17.606 11.397 7.470 0.230 -4.153 -0.331 C27 0UU 3 0UU O3 O3 O 0 1 N N N 17.760 12.593 7.224 -0.721 -4.040 -1.069 O3 0UU 4 0UU C15 C15 C 0 1 N N N 17.831 10.352 6.369 0.407 -3.198 0.821 C15 0UU 5 0UU C16 C16 C 0 1 N N N 18.363 9.065 7.015 -0.830 -2.306 0.939 C16 0UU 6 0UU C17 C17 C 0 1 N N N 19.798 9.208 7.517 -0.650 -1.336 2.109 C17 0UU 7 0UU C14 C14 C 0 1 N N N 18.831 10.869 5.321 1.641 -2.328 0.576 C14 0UU 8 0UU C13 C13 C 0 1 N N N 20.249 11.001 5.870 1.822 -1.358 1.746 C13 0UU 9 0UU C12 C12 C 0 1 N N N 20.731 9.647 6.383 0.584 -0.466 1.864 C12 0UU 10 0UU N2 N2 N 0 1 Y N N 22.101 9.630 6.920 0.409 0.293 0.623 N2 0UU 11 0UU C3 C3 C 0 1 Y N N 22.968 8.650 6.648 -0.767 0.436 -0.092 C3 0UU 12 0UU C5 C5 C 0 1 Y N N 22.895 7.498 5.848 -2.062 -0.032 0.081 C5 0UU 13 0UU C6 C6 C 0 1 Y N N 24.005 6.656 5.752 -3.039 0.297 -0.836 C6 0UU 14 0UU C18 C18 C 0 1 N N N 23.940 5.382 4.878 -4.444 -0.212 -0.646 C18 0UU 15 0UU N3 N3 N 0 1 N N N 24.640 5.545 3.593 -5.212 0.754 0.151 N3 0UU 16 0UU C7 C7 C 0 1 N N N 24.038 6.596 2.766 -6.506 0.191 0.557 C7 0UU 17 0UU C8 C8 C 0 1 N N N 24.946 6.833 1.548 -7.212 1.165 1.503 C8 0UU 18 0UU C9 C9 C 0 1 N N N 25.146 5.544 0.733 -7.418 2.504 0.790 C9 0UU 19 0UU C10 C10 C 0 1 N N N 25.442 4.324 1.614 -6.060 3.045 0.335 C10 0UU 20 0UU C11 C11 C 0 1 N N N 24.525 4.277 2.844 -5.387 2.017 -0.577 C11 0UU 21 0UU C4 C4 C 0 1 Y N N 25.162 6.960 6.459 -2.736 1.093 -1.931 C4 0UU 22 0UU C2 C2 C 0 1 Y N N 25.224 8.098 7.273 -1.457 1.566 -2.119 C2 0UU 23 0UU C1 C1 C 0 1 Y N N 24.124 8.948 7.353 -0.455 1.242 -1.199 C1 0UU 24 0UU N1 N1 N 0 1 Y N N 23.920 10.090 8.033 0.866 1.547 -1.112 N1 0UU 25 0UU C19 C19 C 0 1 Y N N 22.682 10.494 7.757 1.374 0.995 -0.039 C19 0UU 26 0UU N4 N4 N 0 1 N N N 22.106 11.580 8.292 2.694 1.105 0.361 N4 0UU 27 0UU C20 C20 C 0 1 N N N 22.752 12.376 9.155 3.590 1.724 -0.432 C20 0UU 28 0UU O1 O1 O 0 1 N N N 23.922 12.256 9.522 3.222 2.267 -1.456 O1 0UU 29 0UU C21 C21 C 0 1 Y N N 21.879 13.467 9.791 5.019 1.742 -0.059 C21 0UU 30 0UU C22 C22 C 0 1 Y N N 20.545 13.639 9.417 5.464 1.018 1.049 C22 0UU 31 0UU C23 C23 C 0 1 Y N N 19.751 14.638 10.005 6.800 1.038 1.392 C23 0UU 32 0UU C24 C24 C 0 1 Y N N 20.318 15.434 11.000 7.699 1.776 0.641 C24 0UU 33 0UU C25 C25 C 0 1 Y N N 21.646 15.238 11.384 7.265 2.496 -0.458 C25 0UU 34 0UU C26 C26 C 0 1 Y N N 22.429 14.266 10.792 5.932 2.479 -0.815 C26 0UU 35 0UU H1 H1 H 0 1 N N N 16.558 11.577 10.607 0.028 -6.503 -1.659 H1 0UU 36 0UU H2 H2 H 0 1 N N N 17.633 12.745 9.768 0.923 -5.291 -2.608 H2 0UU 37 0UU H3 H3 H 0 1 N N N 15.939 12.527 9.214 1.795 -6.630 -1.824 H3 0UU 38 0UU H4 H4 H 0 1 N N N 16.872 10.137 5.875 0.537 -3.763 1.744 H4 0UU 39 0UU H5 H5 H 0 1 N N N 17.717 8.805 7.866 -0.961 -1.741 0.016 H5 0UU 40 0UU H6 H6 H 0 1 N N N 18.330 8.257 6.269 -1.710 -2.926 1.113 H6 0UU 41 0UU H7 H7 H 0 1 N N N 20.140 8.240 7.911 -1.532 -0.701 2.193 H7 0UU 42 0UU H8 H8 H 0 1 N N N 19.826 9.961 8.319 -0.520 -1.901 3.032 H8 0UU 43 0UU H9 H9 H 0 1 N N N 18.496 11.857 4.973 2.523 -2.963 0.492 H9 0UU 44 0UU H10 H10 H 0 1 N N N 18.846 10.168 4.474 1.511 -1.763 -0.347 H10 0UU 45 0UU H11 H11 H 0 1 N N N 20.920 11.349 5.070 1.952 -1.923 2.669 H11 0UU 46 0UU H12 H12 H 0 1 N N N 20.255 11.728 6.696 2.701 -0.738 1.572 H12 0UU 47 0UU H13 H13 H 0 1 N N N 20.653 8.915 5.565 0.713 0.225 2.697 H13 0UU 48 0UU H14 H14 H 0 1 N N N 21.987 7.265 5.311 -2.304 -0.652 0.931 H14 0UU 49 0UU H15 H15 H 0 1 N N N 22.885 5.145 4.678 -4.919 -0.338 -1.619 H15 0UU 50 0UU H16 H16 H 0 1 N N N 24.404 4.551 5.430 -4.417 -1.171 -0.128 H16 0UU 51 0UU H18 H18 H 0 1 N N N 23.950 7.524 3.350 -7.124 0.029 -0.326 H18 0UU 52 0UU H19 H19 H 0 1 N N N 23.040 6.278 2.430 -6.345 -0.758 1.067 H19 0UU 53 0UU H20 H20 H 0 1 N N N 25.926 7.190 1.897 -8.180 0.754 1.792 H20 0UU 54 0UU H21 H21 H 0 1 N N N 24.486 7.596 0.903 -6.601 1.316 2.393 H21 0UU 55 0UU H22 H22 H 0 1 N N N 24.230 5.347 0.156 -8.062 2.359 -0.078 H22 0UU 56 0UU H23 H23 H 0 1 N N N 25.989 5.692 0.043 -7.882 3.214 1.475 H23 0UU 57 0UU H24 H24 H 0 1 N N N 25.290 3.410 1.021 -6.204 3.977 -0.211 H24 0UU 58 0UU H25 H25 H 0 1 N N N 26.488 4.373 1.951 -5.430 3.226 1.206 H25 0UU 59 0UU H26 H26 H 0 1 N N N 23.483 4.136 2.520 -4.413 2.393 -0.892 H26 0UU 60 0UU H27 H27 H 0 1 N N N 24.824 3.440 3.492 -6.010 1.846 -1.455 H27 0UU 61 0UU H28 H28 H 0 1 N N N 26.022 6.312 6.380 -3.509 1.344 -2.642 H28 0UU 62 0UU H29 H29 H 0 1 N N N 26.120 8.315 7.836 -1.228 2.185 -2.974 H29 0UU 63 0UU H30 H30 H 0 1 N N N 21.165 11.803 8.039 2.974 0.735 1.213 H30 0UU 64 0UU H31 H31 H 0 1 N N N 20.117 12.994 8.664 4.764 0.442 1.636 H31 0UU 65 0UU H32 H32 H 0 1 N N N 18.727 14.786 9.694 7.145 0.478 2.248 H32 0UU 66 0UU H33 H33 H 0 1 N N N 19.728 16.204 11.475 8.743 1.789 0.914 H33 0UU 67 0UU H34 H34 H 0 1 N N N 22.070 15.859 12.160 7.971 3.069 -1.039 H34 0UU 68 0UU H35 H35 H 0 1 N N N 23.454 14.127 11.101 5.596 3.038 -1.676 H35 0UU 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 0UU C9 C8 SING N N 1 0UU C9 C10 SING N N 2 0UU C8 C7 SING N N 3 0UU C10 C11 SING N N 4 0UU C7 N3 SING N N 5 0UU C11 N3 SING N N 6 0UU N3 C18 SING N N 7 0UU C18 C6 SING N N 8 0UU C14 C13 SING N N 9 0UU C14 C15 SING N N 10 0UU C6 C5 DOUB Y N 11 0UU C6 C4 SING Y N 12 0UU C5 C3 SING Y N 13 0UU C13 C12 SING N N 14 0UU C15 C16 SING N N 15 0UU C15 C27 SING N N 16 0UU C12 N2 SING N N 17 0UU C12 C17 SING N N 18 0UU C4 C2 DOUB Y N 19 0UU C3 N2 SING Y N 20 0UU C3 C1 DOUB Y N 21 0UU N2 C19 SING Y N 22 0UU C16 C17 SING N N 23 0UU O3 C27 DOUB N N 24 0UU C2 C1 SING Y N 25 0UU C1 N1 SING Y N 26 0UU C27 O2 SING N N 27 0UU C19 N1 DOUB Y N 28 0UU C19 N4 SING N N 29 0UU N4 C20 SING N N 30 0UU O2 C28 SING N N 31 0UU C20 O1 DOUB N N 32 0UU C20 C21 SING N N 33 0UU C22 C21 DOUB Y N 34 0UU C22 C23 SING Y N 35 0UU C21 C26 SING Y N 36 0UU C23 C24 DOUB Y N 37 0UU C26 C25 DOUB Y N 38 0UU C24 C25 SING Y N 39 0UU C28 H1 SING N N 40 0UU C28 H2 SING N N 41 0UU C28 H3 SING N N 42 0UU C15 H4 SING N N 43 0UU C16 H5 SING N N 44 0UU C16 H6 SING N N 45 0UU C17 H7 SING N N 46 0UU C17 H8 SING N N 47 0UU C14 H9 SING N N 48 0UU C14 H10 SING N N 49 0UU C13 H11 SING N N 50 0UU C13 H12 SING N N 51 0UU C12 H13 SING N N 52 0UU C5 H14 SING N N 53 0UU C18 H15 SING N N 54 0UU C18 H16 SING N N 55 0UU C7 H18 SING N N 56 0UU C7 H19 SING N N 57 0UU C8 H20 SING N N 58 0UU C8 H21 SING N N 59 0UU C9 H22 SING N N 60 0UU C9 H23 SING N N 61 0UU C10 H24 SING N N 62 0UU C10 H25 SING N N 63 0UU C11 H26 SING N N 64 0UU C11 H27 SING N N 65 0UU C4 H28 SING N N 66 0UU C2 H29 SING N N 67 0UU N4 H30 SING N N 68 0UU C22 H31 SING N N 69 0UU C23 H32 SING N N 70 0UU C24 H33 SING N N 71 0UU C25 H34 SING N N 72 0UU C26 H35 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 0UU SMILES ACDLabs 12.01 "O=C(OC)C5CCC(n2c(nc1ccc(cc12)CN3CCCCC3)NC(=O)c4ccccc4)CC5" 0UU InChI InChI 1.03 "InChI=1S/C28H34N4O3/c1-35-27(34)22-11-13-23(14-12-22)32-25-18-20(19-31-16-6-3-7-17-31)10-15-24(25)29-28(32)30-26(33)21-8-4-2-5-9-21/h2,4-5,8-10,15,18,22-23H,3,6-7,11-14,16-17,19H2,1H3,(H,29,30,33)/t22-,23+" 0UU InChIKey InChI 1.03 NFTRTTWPZBZTLY-ZRZAMGCNSA-N 0UU SMILES_CANONICAL CACTVS 3.370 "COC(=O)[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCCCC5)cc24" 0UU SMILES CACTVS 3.370 "COC(=O)[CH]1CC[CH](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCCCC5)cc24" 0UU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COC(=O)C1CCC(CC1)n2c3cc(ccc3nc2NC(=O)c4ccccc4)CN5CCCCC5" 0UU SMILES "OpenEye OEToolkits" 1.7.6 "COC(=O)C1CCC(CC1)n2c3cc(ccc3nc2NC(=O)c4ccccc4)CN5CCCCC5" # 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 0UU "SYSTEMATIC NAME" ACDLabs 12.01 "methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate" 0UU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "methyl 4-[2-benzamido-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0UU "Create component" 2012-06-22 RCSB #