data_92A # _chem_comp.id 92A _chem_comp.name "N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 Cl N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-29 _chem_comp.pdbx_modified_date 2017-06-02 _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 526.110 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 92A _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 5VB5 _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 92A C4 C1 C 0 1 N N N 0.590 24.486 15.658 -2.628 4.231 0.711 C4 92A 1 92A C5 C2 C 0 1 N N N -0.180 24.481 14.338 -2.530 3.272 -0.477 C5 92A 2 92A C6 C3 C 0 1 N N N -1.642 24.719 14.597 -3.133 1.943 -0.101 C6 92A 3 92A C13 C4 C 0 1 Y N N -7.112 22.811 13.814 -1.282 -2.490 -0.165 C13 92A 4 92A C15 C5 C 0 1 Y N N -8.877 23.022 15.430 1.010 -1.887 -0.532 C15 92A 5 92A C17 C6 C 0 1 N N N -11.125 23.809 15.003 3.192 -0.966 -0.307 C17 92A 6 92A C20 C7 C 0 1 N N N -13.421 22.987 14.482 5.374 0.209 -0.229 C20 92A 7 92A C21 C8 C 0 1 Y N N -13.158 21.538 14.787 6.851 0.037 0.015 C21 92A 8 92A C22 C9 C 0 1 Y N N -13.934 20.877 15.720 7.694 -0.271 -1.037 C22 92A 9 92A C24 C10 C 0 1 Y N N -12.666 18.879 15.368 9.562 -0.280 0.462 C24 92A 10 92A C26 C11 C 0 1 Y N N -11.890 19.542 14.434 8.719 0.035 1.513 C26 92A 11 92A C28 C12 C 0 1 Y N N -7.932 22.974 16.444 0.615 -1.002 -1.527 C28 92A 12 92A O31 O1 O 0 1 N N N -4.224 24.927 12.674 -5.730 0.616 -1.459 O31 92A 13 92A C30 C13 C 0 1 N N N -4.447 24.998 13.863 -5.235 -0.312 -0.855 C30 92A 14 92A N32 N1 N 0 1 N N N -5.154 26.033 14.360 -6.016 -1.303 -0.384 N32 92A 15 92A C38 C14 C 0 1 N N N -5.653 27.085 13.464 -7.459 -1.317 -0.664 C38 92A 16 92A C37 C15 C 0 1 N N N -7.151 27.337 13.663 -8.217 -1.438 0.661 C37 92A 17 92A C35 C16 C 0 1 N N N -7.720 26.735 14.953 -7.713 -2.665 1.423 C35 92A 18 92A C36 C17 C 0 1 N N N -9.023 27.448 15.312 -8.493 -2.808 2.732 C36 92A 19 92A C34 C18 C 0 1 N N N -6.724 26.897 16.102 -6.224 -2.500 1.733 C34 92A 20 92A C33 C19 C 0 1 N N N -5.429 26.130 15.802 -5.442 -2.394 0.415 C33 92A 21 92A C9 C20 C 0 1 N N R -3.938 23.919 14.782 -3.745 -0.355 -0.631 C9 92A 22 92A N8 N2 N 0 1 N N N -2.513 23.695 14.538 -3.158 0.936 -0.997 N8 92A 23 92A O7 O2 O 0 1 N N N -2.030 25.834 14.851 -3.596 1.779 1.008 O7 92A 24 92A C2 C21 C 0 1 N N N 1.954 23.835 15.442 -2.015 5.580 0.329 C2 92A 25 92A C3 C22 C 0 1 N N N 1.754 22.354 15.126 -2.849 6.223 -0.781 C3 92A 26 92A C1 C23 C 0 1 N N N 2.805 23.984 16.704 -2.000 6.498 1.553 C1 92A 27 92A C11 C24 C 0 1 N N N -4.708 22.630 14.506 -3.132 -1.457 -1.497 C11 92A 28 92A C12 C25 C 0 1 Y N N -6.174 22.772 14.831 -1.671 -1.609 -1.157 C12 92A 29 92A C29 C26 C 0 1 Y N N -6.589 22.852 16.147 -0.724 -0.866 -1.837 C29 92A 30 92A C14 C27 C 0 1 Y N N -8.457 22.932 14.108 0.056 -2.631 0.149 C14 92A 31 92A N16 N3 N 0 1 N N N -10.236 23.130 15.750 2.366 -2.027 -0.216 N16 92A 32 92A O18 O3 O 0 1 N N N -10.768 24.384 14.003 2.747 0.127 -0.586 O18 92A 33 92A C19 C28 C 0 1 N N N -12.575 23.862 15.416 4.669 -1.138 -0.064 C19 92A 34 92A C27 C29 C 0 1 Y N N -12.136 20.871 14.144 7.364 0.192 1.289 C27 92A 35 92A CL1 CL1 CL 0 0 N N N -12.353 17.214 15.733 11.263 -0.480 0.743 CL25 92A 36 92A C23 C30 C 0 1 Y N N -13.691 19.549 16.009 9.049 -0.430 -0.814 C23 92A 37 92A H1 H1 H 0 1 N N N 0.726 25.522 16.001 -3.675 4.370 0.979 H1 92A 38 92A H2 H2 H 0 1 N N N 0.027 23.920 16.415 -2.087 3.814 1.561 H2 92A 39 92A H3 H3 H 0 1 N N N -0.051 23.507 13.844 -3.070 3.689 -1.327 H3 92A 40 92A H4 H4 H 0 1 N N N 0.209 25.277 13.686 -1.482 3.132 -0.746 H4 92A 41 92A H5 H5 H 0 1 N N N -6.791 22.747 12.785 -2.024 -3.065 0.368 H5 92A 42 92A H6 H6 H 0 1 N N N -13.151 23.198 13.437 4.969 0.922 0.489 H6 92A 43 92A H7 H7 H 0 1 N N N -14.487 23.208 14.637 5.214 0.582 -1.241 H7 92A 44 92A H8 H8 H 0 1 N N N -14.733 21.401 16.224 7.293 -0.388 -2.033 H8 92A 45 92A H9 H9 H 0 1 N N N -11.090 19.020 13.930 9.120 0.157 2.508 H9 92A 46 92A H10 H10 H 0 1 N N N -8.249 23.033 17.475 1.355 -0.421 -2.059 H10 92A 47 92A H11 H11 H 0 1 N N N -5.479 26.778 12.422 -7.742 -0.391 -1.165 H11 92A 48 92A H12 H12 H 0 1 N N N -5.105 28.017 13.668 -7.699 -2.168 -1.301 H12 92A 49 92A H13 H13 H 0 1 N N N -7.319 28.424 13.686 -8.048 -0.543 1.260 H13 92A 50 92A H14 H14 H 0 1 N N N -7.691 26.900 12.810 -9.283 -1.546 0.461 H14 92A 51 92A H15 H15 H 0 1 N N N -7.922 25.665 14.795 -7.860 -3.557 0.813 H15 92A 52 92A H16 H16 H 0 1 N N N -9.434 27.018 16.237 -9.554 -2.928 2.511 H16 92A 53 92A H17 H17 H 0 1 N N N -8.825 28.520 15.462 -8.134 -3.683 3.275 H17 92A 54 92A H18 H18 H 0 1 N N N -9.748 27.320 14.495 -8.347 -1.917 3.341 H18 92A 55 92A H19 H19 H 0 1 N N N -6.491 27.964 16.232 -6.073 -1.595 2.321 H19 92A 56 92A H20 H20 H 0 1 N N N -7.171 26.504 17.027 -5.871 -3.363 2.296 H20 92A 57 92A H21 H21 H 0 1 N N N -5.517 25.114 16.214 -5.521 -3.331 -0.136 H21 92A 58 92A H22 H22 H 0 1 N N N -4.590 26.650 16.287 -4.394 -2.179 0.626 H22 92A 59 92A H23 H23 H 0 1 N N N -4.100 24.221 15.827 -3.542 -0.562 0.419 H23 92A 60 92A H24 H24 H 0 1 N N N -2.184 22.775 14.326 -2.788 1.067 -1.884 H24 92A 61 92A H25 H25 H 0 1 N N N 2.463 24.324 14.598 -0.995 5.429 -0.024 H25 92A 62 92A H26 H26 H 0 1 N N N 2.732 21.877 14.969 -3.869 6.374 -0.427 H26 92A 63 92A H27 H27 H 0 1 N N N 1.239 21.866 15.967 -2.412 7.184 -1.053 H27 92A 64 92A H28 H28 H 0 1 N N N 1.146 22.252 14.215 -2.860 5.569 -1.653 H28 92A 65 92A H29 H29 H 0 1 N N N 2.946 25.052 16.928 -1.406 6.040 2.344 H29 92A 66 92A H30 H30 H 0 1 N N N 2.296 23.497 17.549 -1.563 7.459 1.281 H30 92A 67 92A H31 H31 H 0 1 N N N 3.785 23.510 16.543 -3.020 6.649 1.906 H31 92A 68 92A H32 H32 H 0 1 N N N -4.603 22.373 13.442 -3.648 -2.398 -1.308 H32 92A 69 92A H33 H33 H 0 1 N N N -4.284 21.823 15.121 -3.234 -1.192 -2.549 H33 92A 70 92A H34 H34 H 0 1 N N N -5.861 22.819 16.945 -1.031 -0.178 -2.611 H34 92A 71 92A H35 H35 H 0 1 N N N -9.183 22.957 13.309 0.359 -3.319 0.924 H35 92A 72 92A H36 H36 H 0 1 N N N -10.564 22.677 16.579 2.711 -2.887 0.069 H36 92A 73 92A H37 H37 H 0 1 N N N -12.931 24.901 15.362 4.830 -1.511 0.948 H37 92A 74 92A H38 H38 H 0 1 N N N -12.673 23.494 16.448 5.075 -1.851 -0.782 H38 92A 75 92A H39 H39 H 0 1 N N N -11.529 21.387 13.415 6.706 0.437 2.110 H39 92A 76 92A H40 H40 H 0 1 N N N -14.302 19.034 16.736 9.707 -0.672 -1.636 H40 92A 77 # 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 92A O31 C30 DOUB N N 1 92A C38 C37 SING N N 2 92A C38 N32 SING N N 3 92A C37 C35 SING N N 4 92A C13 C14 DOUB Y N 5 92A C13 C12 SING Y N 6 92A C30 N32 SING N N 7 92A C30 C9 SING N N 8 92A O18 C17 DOUB N N 9 92A C14 C15 SING Y N 10 92A C27 C26 DOUB Y N 11 92A C27 C21 SING Y N 12 92A C5 C6 SING N N 13 92A C5 C4 SING N N 14 92A N32 C33 SING N N 15 92A C26 C24 SING Y N 16 92A C20 C21 SING N N 17 92A C20 C19 SING N N 18 92A C11 C9 SING N N 19 92A C11 C12 SING N N 20 92A N8 C6 SING N N 21 92A N8 C9 SING N N 22 92A C6 O7 DOUB N N 23 92A C21 C22 DOUB Y N 24 92A C12 C29 DOUB Y N 25 92A C35 C36 SING N N 26 92A C35 C34 SING N N 27 92A C17 C19 SING N N 28 92A C17 N16 SING N N 29 92A C3 C2 SING N N 30 92A C24 CL1 SING N N 31 92A C24 C23 DOUB Y N 32 92A C15 N16 SING N N 33 92A C15 C28 DOUB Y N 34 92A C2 C4 SING N N 35 92A C2 C1 SING N N 36 92A C22 C23 SING Y N 37 92A C33 C34 SING N N 38 92A C29 C28 SING Y N 39 92A C4 H1 SING N N 40 92A C4 H2 SING N N 41 92A C5 H3 SING N N 42 92A C5 H4 SING N N 43 92A C13 H5 SING N N 44 92A C20 H6 SING N N 45 92A C20 H7 SING N N 46 92A C22 H8 SING N N 47 92A C26 H9 SING N N 48 92A C28 H10 SING N N 49 92A C38 H11 SING N N 50 92A C38 H12 SING N N 51 92A C37 H13 SING N N 52 92A C37 H14 SING N N 53 92A C35 H15 SING N N 54 92A C36 H16 SING N N 55 92A C36 H17 SING N N 56 92A C36 H18 SING N N 57 92A C34 H19 SING N N 58 92A C34 H20 SING N N 59 92A C33 H21 SING N N 60 92A C33 H22 SING N N 61 92A C9 H23 SING N N 62 92A N8 H24 SING N N 63 92A C2 H25 SING N N 64 92A C3 H26 SING N N 65 92A C3 H27 SING N N 66 92A C3 H28 SING N N 67 92A C1 H29 SING N N 68 92A C1 H30 SING N N 69 92A C1 H31 SING N N 70 92A C11 H32 SING N N 71 92A C11 H33 SING N N 72 92A C29 H34 SING N N 73 92A C14 H35 SING N N 74 92A N16 H36 SING N N 75 92A C19 H37 SING N N 76 92A C19 H38 SING N N 77 92A C27 H39 SING N N 78 92A C23 H40 SING N N 79 # 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 92A SMILES ACDLabs 12.01 "C(CC(=O)NC(C(=O)N1CCC(CC1)C)Cc3ccc(NC(CCc2ccc(Cl)cc2)=O)cc3)C(C)C" 92A InChI InChI 1.03 "InChI=1S/C30H40ClN3O3/c1-21(2)4-14-29(36)33-27(30(37)34-18-16-22(3)17-19-34)20-24-7-12-26(13-8-24)32-28(35)15-9-23-5-10-25(31)11-6-23/h5-8,10-13,21-22,27H,4,9,14-20H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1" 92A InChIKey InChI 1.03 LEQKKFVJROREDY-HHHXNRCGSA-N 92A SMILES_CANONICAL CACTVS 3.385 "CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3" 92A SMILES CACTVS 3.385 "CC(C)CCC(=O)N[CH](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3" 92A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1CCN(CC1)C(=O)[C@@H](Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C" 92A SMILES "OpenEye OEToolkits" 2.0.6 "CC1CCN(CC1)C(=O)C(Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C" # 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 92A "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide" 92A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{R})-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxidanylidene-propan-2-yl]-4-methyl-pentanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 92A "Create component" 2017-03-29 RCSB 92A "Initial release" 2017-06-07 RCSB #