data_9M4 # _chem_comp.id 9M4 _chem_comp.name "N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 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 2017-05-19 _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 510.067 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9M4 _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 5Q10 _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 9M4 C4 C1 C 0 1 Y N N 31.185 30.699 -2.148 3.349 2.302 -0.148 C4 9M4 1 9M4 C5 C2 C 0 1 Y N N 32.465 30.660 -1.637 3.841 2.884 1.009 C5 9M4 2 9M4 C6 C3 C 0 1 Y N N 33.548 30.322 -2.427 3.133 2.786 2.195 C6 9M4 3 9M4 C7 C4 C 0 1 Y N N 33.340 30.016 -3.764 1.933 2.108 2.232 C7 9M4 4 9M4 C10 C5 C 0 1 N N S 31.129 30.255 -8.105 -1.441 -0.783 0.133 C10 9M4 5 9M4 C15 C6 C 0 1 N N N 29.560 26.725 -8.443 -4.808 0.866 -0.633 C15 9M4 6 9M4 C17 C7 C 0 1 N N N 28.448 25.165 -10.090 -5.854 2.206 -2.464 C17 9M4 7 9M4 C20 C8 C 0 1 N N N 29.994 25.542 -7.583 -6.185 0.329 -0.239 C20 9M4 8 9M4 C21 C9 C 0 1 N N N 32.173 29.658 -10.327 -3.042 -2.194 1.433 C21 9M4 9 9M4 C22 C10 C 0 1 N N N 33.461 29.316 -11.054 -3.286 -2.899 2.769 C22 9M4 10 9M4 C24 C11 C 0 1 N N N 34.712 30.918 -9.522 -0.825 -3.226 3.046 C24 9M4 11 9M4 C26 C12 C 0 1 Y N N 30.827 31.926 -6.270 0.836 -0.465 -0.797 C26 9M4 12 9M4 C28 C13 C 0 1 Y N N 29.002 33.513 -6.090 3.037 -1.253 -1.344 C28 9M4 13 9M4 C1 C14 C 0 1 N N N 31.873 29.705 -5.771 0.146 0.792 1.101 C1 9M4 14 9M4 O32 O1 O 0 1 N N N 32.253 28.607 -6.152 -0.663 1.025 1.978 O32 9M4 15 9M4 C2 C15 C 0 1 Y N N 32.052 30.048 -4.315 1.431 1.520 1.069 C2 9M4 16 9M4 C3 C16 C 0 1 Y N N 30.980 30.391 -3.486 2.147 1.627 -0.125 C3 9M4 17 9M4 CL8 CL1 CL 0 0 N N N 32.720 31.045 0.039 5.352 3.738 0.971 CL8 9M4 18 9M4 N9 N1 N 0 1 N N N 31.290 30.626 -6.662 -0.130 -0.131 0.158 N9 9M4 19 9M4 C11 C17 C 0 1 N N N 32.434 29.976 -8.854 -1.685 -1.489 1.469 C11 9M4 20 9M4 C23 C18 C 0 1 N N N 34.455 30.467 -10.986 -2.182 -3.931 3.010 C23 9M4 21 9M4 C25 C19 C 0 1 N N N 33.394 31.173 -8.762 -0.581 -2.520 1.710 C25 9M4 22 9M4 C12 C20 C 0 1 N N N 30.040 29.149 -8.269 -2.513 0.252 -0.091 C12 9M4 23 9M4 O13 O2 O 0 1 N N N 28.861 29.464 -8.373 -2.232 1.431 -0.069 O13 9M4 24 9M4 N14 N2 N 0 1 N N N 30.467 27.870 -8.290 -3.785 -0.134 -0.317 N14 9M4 25 9M4 C16 C21 C 0 1 N N N 29.453 26.313 -9.909 -4.786 1.162 -2.134 C16 9M4 26 9M4 C18 C22 C 0 1 N N N 28.821 23.953 -9.234 -7.232 1.668 -2.070 C18 9M4 27 9M4 C19 C23 C 0 1 N N N 29.005 24.350 -7.738 -7.254 1.373 -0.569 C19 9M4 28 9M4 C27 C24 C 0 1 Y N N 29.477 32.256 -6.456 2.084 -0.917 -0.394 C27 9M4 29 9M4 C29 C25 C 0 1 Y N N 29.880 34.445 -5.539 2.740 -1.135 -2.696 C29 9M4 30 9M4 C30 C26 C 0 1 Y N N 31.220 34.119 -5.358 1.497 -0.680 -3.094 C30 9M4 31 9M4 C31 C27 C 0 1 Y N N 31.700 32.868 -5.723 0.544 -0.350 -2.151 C31 9M4 32 9M4 N33 N3 N 0 1 N N N 27.637 33.874 -6.263 4.295 -1.714 -0.942 N33 9M4 33 9M4 C34 C28 C 0 1 N N N 26.608 33.131 -6.768 4.928 -2.661 -1.663 C34 9M4 34 9M4 O36 O3 O 0 1 N N N 26.742 31.976 -7.163 4.451 -3.047 -2.709 O36 9M4 35 9M4 C35 C29 C 0 1 N N N 25.283 33.831 -6.807 6.229 -3.240 -1.169 C35 9M4 36 9M4 H1 H1 H 0 1 N N N 30.352 30.966 -1.515 3.906 2.381 -1.070 H1 9M4 37 9M4 H2 H2 H 0 1 N N N 34.543 30.297 -2.009 3.522 3.241 3.094 H2 9M4 38 9M4 H3 H3 H 0 1 N N N 34.181 29.750 -4.388 1.382 2.032 3.158 H3 9M4 39 9M4 H4 H4 H 0 1 N N N 30.703 31.145 -8.591 -1.467 -1.515 -0.674 H4 9M4 40 9M4 H5 H5 H 0 1 N N N 28.557 27.030 -8.109 -4.604 1.783 -0.079 H5 9M4 41 9M4 H6 H6 H 0 1 N N N 27.448 25.516 -9.796 -5.650 3.122 -1.910 H6 9M4 42 9M4 H7 H7 H 0 1 N N N 28.435 24.865 -11.148 -5.839 2.417 -3.533 H7 9M4 43 9M4 H8 H8 H 0 1 N N N 30.998 25.219 -7.895 -6.390 -0.588 -0.793 H8 9M4 44 9M4 H9 H9 H 0 1 N N N 30.020 25.854 -6.528 -6.201 0.118 0.830 H9 9M4 45 9M4 H10 H10 H 0 1 N N N 31.713 30.534 -10.807 -3.049 -2.928 0.628 H10 9M4 46 9M4 H11 H11 H 0 1 N N N 31.486 28.801 -10.392 -3.829 -1.459 1.261 H11 9M4 47 9M4 H12 H12 H 0 1 N N N 33.232 29.102 -12.108 -3.279 -2.164 3.574 H12 9M4 48 9M4 H13 H13 H 0 1 N N N 33.910 28.426 -10.589 -4.253 -3.401 2.743 H13 9M4 49 9M4 H14 H14 H 0 1 N N N 35.277 30.131 -9.001 -0.818 -2.491 3.851 H14 9M4 50 9M4 H15 H15 H 0 1 N N N 35.302 31.846 -9.534 -0.038 -3.960 3.217 H15 9M4 51 9M4 H16 H16 H 0 1 N N N 29.979 30.417 -3.892 1.762 1.177 -1.029 H16 9M4 52 9M4 H17 H17 H 0 1 N N N 32.921 29.105 -8.391 -1.678 -0.754 2.274 H17 9M4 53 9M4 H18 H18 H 0 1 N N N 35.407 30.143 -11.432 -2.356 -4.433 3.961 H18 9M4 54 9M4 H19 H19 H 0 1 N N N 34.054 31.318 -11.556 -2.189 -4.665 2.204 H19 9M4 55 9M4 H20 H20 H 0 1 N N N 33.626 31.362 -7.703 0.386 -2.018 1.735 H20 9M4 56 9M4 H21 H21 H 0 1 N N N 32.901 32.057 -9.193 -0.588 -3.255 0.905 H21 9M4 57 9M4 H22 H22 H 0 1 N N N 31.447 27.693 -8.197 -4.023 -1.073 -0.270 H22 9M4 58 9M4 H23 H23 H 0 1 N N N 30.441 25.984 -10.263 -3.805 1.545 -2.414 H23 9M4 59 9M4 H24 H24 H 0 1 N N N 29.121 27.178 -10.502 -4.990 0.245 -2.688 H24 9M4 60 9M4 H25 H25 H 0 1 N N N 28.021 23.202 -9.309 -7.993 2.412 -2.305 H25 9M4 61 9M4 H26 H26 H 0 1 N N N 29.762 23.525 -9.609 -7.436 0.752 -2.624 H26 9M4 62 9M4 H27 H27 H 0 1 N N N 28.029 24.639 -7.322 -8.235 0.990 -0.289 H27 9M4 63 9M4 H28 H28 H 0 1 N N N 29.398 23.485 -7.184 -7.049 2.289 -0.015 H28 9M4 64 9M4 H29 H29 H 0 1 N N N 28.801 31.531 -6.886 2.313 -1.007 0.658 H29 9M4 65 9M4 H30 H30 H 0 1 N N N 29.519 35.422 -5.252 3.481 -1.396 -3.436 H30 9M4 66 9M4 H31 H31 H 0 1 N N N 31.894 34.846 -4.929 1.268 -0.589 -4.146 H31 9M4 67 9M4 H32 H32 H 0 1 N N N 32.743 32.625 -5.584 -0.429 -0.002 -2.465 H32 9M4 68 9M4 H33 H33 H 0 1 N N N 27.397 34.801 -5.975 4.712 -1.353 -0.144 H33 9M4 69 9M4 H34 H34 H 0 1 N N N 24.523 33.155 -7.226 6.026 -4.110 -0.544 H34 9M4 70 9M4 H35 H35 H 0 1 N N N 24.992 34.122 -5.787 6.840 -3.539 -2.021 H35 9M4 71 9M4 H36 H36 H 0 1 N N N 25.362 34.729 -7.437 6.762 -2.490 -0.585 H36 9M4 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 9M4 C22 C23 SING N N 1 9M4 C22 C21 SING N N 2 9M4 C23 C24 SING N N 3 9M4 C21 C11 SING N N 4 9M4 C17 C16 SING N N 5 9M4 C17 C18 SING N N 6 9M4 C16 C15 SING N N 7 9M4 C24 C25 SING N N 8 9M4 C18 C19 SING N N 9 9M4 C11 C25 SING N N 10 9M4 C11 C10 SING N N 11 9M4 C15 N14 SING N N 12 9M4 C15 C20 SING N N 13 9M4 O13 C12 DOUB N N 14 9M4 N14 C12 SING N N 15 9M4 C12 C10 SING N N 16 9M4 C10 N9 SING N N 17 9M4 C19 C20 SING N N 18 9M4 O36 C34 DOUB N N 19 9M4 C35 C34 SING N N 20 9M4 C34 N33 SING N N 21 9M4 N9 C26 SING N N 22 9M4 N9 C1 SING N N 23 9M4 C27 C26 DOUB Y N 24 9M4 C27 C28 SING Y N 25 9M4 C26 C31 SING Y N 26 9M4 N33 C28 SING N N 27 9M4 O32 C1 DOUB N N 28 9M4 C28 C29 DOUB Y N 29 9M4 C1 C2 SING N N 30 9M4 C31 C30 DOUB Y N 31 9M4 C29 C30 SING Y N 32 9M4 C2 C7 DOUB Y N 33 9M4 C2 C3 SING Y N 34 9M4 C7 C6 SING Y N 35 9M4 C3 C4 DOUB Y N 36 9M4 C6 C5 DOUB Y N 37 9M4 C4 C5 SING Y N 38 9M4 C5 CL8 SING N N 39 9M4 C4 H1 SING N N 40 9M4 C6 H2 SING N N 41 9M4 C7 H3 SING N N 42 9M4 C10 H4 SING N N 43 9M4 C15 H5 SING N N 44 9M4 C17 H6 SING N N 45 9M4 C17 H7 SING N N 46 9M4 C20 H8 SING N N 47 9M4 C20 H9 SING N N 48 9M4 C21 H10 SING N N 49 9M4 C21 H11 SING N N 50 9M4 C22 H12 SING N N 51 9M4 C22 H13 SING N N 52 9M4 C24 H14 SING N N 53 9M4 C24 H15 SING N N 54 9M4 C3 H16 SING N N 55 9M4 C11 H17 SING N N 56 9M4 C23 H18 SING N N 57 9M4 C23 H19 SING N N 58 9M4 C25 H20 SING N N 59 9M4 C25 H21 SING N N 60 9M4 N14 H22 SING N N 61 9M4 C16 H23 SING N N 62 9M4 C16 H24 SING N N 63 9M4 C18 H25 SING N N 64 9M4 C18 H26 SING N N 65 9M4 C19 H27 SING N N 66 9M4 C19 H28 SING N N 67 9M4 C27 H29 SING N N 68 9M4 C29 H30 SING N N 69 9M4 C30 H31 SING N N 70 9M4 C31 H32 SING N N 71 9M4 N33 H33 SING N N 72 9M4 C35 H34 SING N N 73 9M4 C35 H35 SING N N 74 9M4 C35 H36 SING N N 75 # 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 9M4 SMILES ACDLabs 12.01 "c4c(Cl)ccc(C(=O)N(C(C1CCCCC1)C(=O)NC2CCCCC2)c3cccc(c3)NC(=O)C)c4" 9M4 InChI InChI 1.03 "InChI=1S/C29H36ClN3O3/c1-20(34)31-25-13-8-14-26(19-25)33(29(36)22-15-17-23(30)18-16-22)27(21-9-4-2-5-10-21)28(35)32-24-11-6-3-7-12-24/h8,13-19,21,24,27H,2-7,9-12H2,1H3,(H,31,34)(H,32,35)/t27-/m0/s1" 9M4 InChIKey InChI 1.03 GTILSQWOUVGGRG-MHZLTWQESA-N 9M4 SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4" 9M4 SMILES CACTVS 3.385 "CC(=O)Nc1cccc(c1)N([CH](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4" 9M4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl" 9M4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1cccc(c1)N(C(C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl" # 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 9M4 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide" 9M4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(3-acetamidophenyl)-4-chloranyl-~{N}-[(1~{S})-1-cyclohexyl-2-(cyclohexylamino)-2-oxidanylidene-ethyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9M4 "Create component" 2017-05-19 RCSB 9M4 "Initial release" 2017-07-05 RCSB #