data_40U # _chem_comp.id 40U _chem_comp.name "N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H33 Cl N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-07 _chem_comp.pdbx_modified_date 2015-01-23 _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 420.973 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40U _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 4XHD _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 40U C13 C1 C 0 1 N N N -11.693 18.426 -4.858 5.077 -0.256 0.266 C13 40U 1 40U C18 C2 C 0 1 N N N -13.030 18.690 -1.645 2.467 -1.931 -0.472 C18 40U 2 40U C17 C3 C 0 1 N N N -8.709 20.517 -6.249 8.938 0.016 0.740 C17 40U 3 40U C16 C4 C 0 1 N N N -9.150 20.789 -4.861 8.179 0.994 1.640 C16 40U 4 40U C15 C5 C 0 1 N N N -9.506 19.506 -5.509 7.444 -0.186 1.002 C15 40U 5 40U C19 C6 C 0 1 N N N -14.325 18.868 -2.426 1.096 -2.349 0.064 C19 40U 6 40U C20 C7 C 0 1 N N N -12.510 20.046 -1.150 2.522 -2.183 -1.980 C20 40U 7 40U C21 C8 C 0 1 N N N -13.046 13.023 -1.383 -2.700 2.212 -1.671 C21 40U 8 40U C22 C9 C 0 1 N N N -11.382 13.945 -2.946 -1.783 -0.105 -1.852 C22 40U 9 40U C11 C10 C 0 1 N N N -10.845 17.367 -1.575 1.699 0.370 -0.984 C11 40U 10 40U C12 C11 C 0 1 N N R -11.986 17.890 -2.460 2.692 -0.444 -0.194 C12 40U 11 40U CL CL1 CL 0 0 N N N -8.301 8.009 -2.221 -7.757 -1.165 0.574 CL 40U 12 40U C C12 C 0 1 Y N N -8.935 9.540 -1.694 -6.131 -0.560 0.523 C 40U 13 40U C5 C13 C 0 1 Y N N -9.941 9.564 -0.750 -5.091 -1.399 0.163 C5 40U 14 40U C4 C14 C 0 1 Y N N -10.441 10.784 -0.335 -3.797 -0.916 0.123 C4 40U 15 40U C3 C15 C 0 1 Y N N -9.955 11.979 -0.857 -3.541 0.404 0.441 C3 40U 16 40U C2 C16 C 0 1 Y N N -8.924 11.916 -1.793 -4.579 1.243 0.801 C2 40U 17 40U C1 C17 C 0 1 Y N N -8.416 10.703 -2.220 -5.875 0.763 0.836 C1 40U 18 40U C6 C18 C 0 1 N N S -10.590 13.310 -0.469 -2.129 0.929 0.397 C6 40U 19 40U O2 O1 O 0 1 N N N -11.111 13.082 0.844 -2.049 2.143 1.147 O2 40U 20 40U C10 C19 C 0 1 N N N -9.444 14.381 -0.294 -1.180 -0.107 1.002 C10 40U 21 40U C9 C20 C 0 1 N N N -10.007 15.742 0.085 0.249 0.444 0.987 C9 40U 22 40U N N1 N 0 1 N N N -11.015 16.202 -0.885 0.588 0.843 -0.386 N 40U 23 40U C8 C21 C 0 1 N N N -12.161 15.295 -0.980 -0.308 1.767 -1.094 C8 40U 24 40U C7 C22 C 0 1 N N N -11.755 13.849 -1.459 -1.731 1.201 -1.056 C7 40U 25 40U O O2 O 0 1 N N N -9.821 18.025 -1.469 1.901 0.600 -2.158 O 40U 26 40U N1 N2 N 0 1 N N N -11.428 18.659 -3.564 4.052 -0.073 -0.591 N1 40U 27 40U O1 O3 O 0 1 N N N -12.459 17.540 -5.237 4.872 -0.726 1.365 O1 40U 28 40U C14 C23 C 0 1 N N N -10.985 19.320 -5.850 6.478 0.119 -0.144 C14 40U 29 40U H1 H1 H 0 1 N N N -13.268 18.091 -0.754 3.243 -2.515 0.023 H1 40U 30 40U H2 H2 H 0 1 N N N -7.646 20.331 -6.462 9.232 0.367 -0.249 H2 40U 31 40U H3 H3 H 0 1 N N N -9.160 21.067 -7.088 9.631 -0.675 1.219 H3 40U 32 40U H4 H4 H 0 1 N N N -8.414 20.806 -4.044 8.374 0.946 2.711 H4 40U 33 40U H5 H5 H 0 1 N N N -9.928 21.542 -4.669 7.975 1.988 1.243 H5 40U 34 40U H6 H6 H 0 1 N N N -8.973 18.608 -5.164 7.155 -1.011 1.654 H6 40U 35 40U H7 H7 H 0 1 N N N -15.044 19.439 -1.820 0.317 -1.794 -0.459 H7 40U 36 40U H8 H8 H 0 1 N N N -14.118 19.412 -3.359 0.952 -3.417 -0.097 H8 40U 37 40U H9 H9 H 0 1 N N N -14.749 17.881 -2.663 1.042 -2.132 1.131 H9 40U 38 40U H10 H10 H 0 1 N N N -13.301 20.557 -0.581 1.746 -1.599 -2.475 H10 40U 39 40U H11 H11 H 0 1 N N N -11.636 19.889 -0.502 3.499 -1.886 -2.362 H11 40U 40 40U H12 H12 H 0 1 N N N -12.220 20.664 -2.012 2.362 -3.243 -2.178 H12 40U 41 40U H13 H13 H 0 1 N N N -13.357 12.924 -0.333 -3.713 1.809 -1.642 H13 40U 42 40U H14 H14 H 0 1 N N N -13.839 13.528 -1.954 -2.663 3.142 -1.104 H14 40U 43 40U H15 H15 H 0 1 N N N -12.868 12.024 -1.808 -2.415 2.406 -2.705 H15 40U 44 40U H16 H16 H 0 1 N N N -10.458 14.531 -3.056 -1.356 0.055 -2.842 H16 40U 45 40U H17 H17 H 0 1 N N N -11.225 12.934 -3.351 -1.211 -0.872 -1.329 H17 40U 46 40U H18 H18 H 0 1 N N N -12.196 14.438 -3.497 -2.819 -0.429 -1.951 H18 40U 47 40U H19 H19 H 0 1 N N N -12.503 17.014 -2.878 2.557 -0.248 0.870 H19 40U 48 40U H20 H20 H 0 1 N N N -10.332 8.644 -0.342 -5.292 -2.430 -0.086 H20 40U 49 40U H21 H21 H 0 1 N N N -11.224 10.810 0.409 -2.985 -1.571 -0.158 H21 40U 50 40U H22 H22 H 0 1 N N N -8.514 12.832 -2.192 -4.378 2.275 1.050 H22 40U 51 40U H23 H23 H 0 1 N N N -7.625 10.668 -2.954 -6.686 1.419 1.117 H23 40U 52 40U H24 H24 H 0 1 N N N -10.416 12.767 1.410 -2.288 2.047 2.079 H24 40U 53 40U H25 H25 H 0 1 N N N -8.758 14.045 0.498 -1.478 -0.317 2.030 H25 40U 54 40U H26 H26 H 0 1 N N N -8.893 14.473 -1.242 -1.222 -1.025 0.416 H26 40U 55 40U H27 H27 H 0 1 N N N -9.185 16.472 0.118 0.314 1.311 1.646 H27 40U 56 40U H28 H28 H 0 1 N N N -10.474 15.671 1.078 0.942 -0.326 1.328 H28 40U 57 40U H29 H29 H 0 1 N N N -12.882 15.714 -1.697 -0.289 2.741 -0.606 H29 40U 58 40U H30 H30 H 0 1 N N N -12.632 15.218 0.011 0.018 1.871 -2.129 H30 40U 59 40U H31 H31 H 0 1 N N N -10.806 19.410 -3.343 4.216 0.303 -1.469 H31 40U 60 40U H32 H32 H 0 1 N N N -11.475 20.305 -5.851 6.765 -0.455 -1.025 H32 40U 61 40U H33 H33 H 0 1 N N N -11.064 18.870 -6.851 6.516 1.184 -0.377 H33 40U 62 # 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 40U C17 C15 SING N N 1 40U C17 C16 SING N N 2 40U C14 C15 SING N N 3 40U C14 C13 SING N N 4 40U C15 C16 SING N N 5 40U O1 C13 DOUB N N 6 40U C13 N1 SING N N 7 40U N1 C12 SING N N 8 40U C22 C7 SING N N 9 40U C12 C18 SING N N 10 40U C12 C11 SING N N 11 40U C19 C18 SING N N 12 40U CL C SING N N 13 40U C1 C2 DOUB Y N 14 40U C1 C SING Y N 15 40U C2 C3 SING Y N 16 40U C C5 DOUB Y N 17 40U C18 C20 SING N N 18 40U C11 O DOUB N N 19 40U C11 N SING N N 20 40U C7 C21 SING N N 21 40U C7 C8 SING N N 22 40U C7 C6 SING N N 23 40U C8 N SING N N 24 40U N C9 SING N N 25 40U C3 C6 SING N N 26 40U C3 C4 DOUB Y N 27 40U C5 C4 SING Y N 28 40U C6 C10 SING N N 29 40U C6 O2 SING N N 30 40U C10 C9 SING N N 31 40U C18 H1 SING N N 32 40U C17 H2 SING N N 33 40U C17 H3 SING N N 34 40U C16 H4 SING N N 35 40U C16 H5 SING N N 36 40U C15 H6 SING N N 37 40U C19 H7 SING N N 38 40U C19 H8 SING N N 39 40U C19 H9 SING N N 40 40U C20 H10 SING N N 41 40U C20 H11 SING N N 42 40U C20 H12 SING N N 43 40U C21 H13 SING N N 44 40U C21 H14 SING N N 45 40U C21 H15 SING N N 46 40U C22 H16 SING N N 47 40U C22 H17 SING N N 48 40U C22 H18 SING N N 49 40U C12 H19 SING N N 50 40U C5 H20 SING N N 51 40U C4 H21 SING N N 52 40U C2 H22 SING N N 53 40U C1 H23 SING N N 54 40U O2 H24 SING N N 55 40U C10 H25 SING N N 56 40U C10 H26 SING N N 57 40U C9 H27 SING N N 58 40U C9 H28 SING N N 59 40U C8 H29 SING N N 60 40U C8 H30 SING N N 61 40U N1 H31 SING N N 62 40U C14 H32 SING N N 63 40U C14 H33 SING N N 64 # 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 40U SMILES ACDLabs 12.01 "O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC3CC3)C(C)C" 40U InChI InChI 1.03 "InChI=1S/C23H33ClN2O3/c1-15(2)20(25-19(27)13-16-5-6-16)21(28)26-12-11-23(29,22(3,4)14-26)17-7-9-18(24)10-8-17/h7-10,15-16,20,29H,5-6,11-14H2,1-4H3,(H,25,27)/t20-,23+/m1/s1" 40U InChIKey InChI 1.03 CZEQXLMAKRKHJC-OFNKIYASSA-N 40U SMILES_CANONICAL CACTVS 3.385 "CC(C)[C@@H](NC(=O)CC1CC1)C(=O)N2CC[C@](O)(c3ccc(Cl)cc3)C(C)(C)C2" 40U SMILES CACTVS 3.385 "CC(C)[CH](NC(=O)CC1CC1)C(=O)N2CC[C](O)(c3ccc(Cl)cc3)C(C)(C)C2" 40U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC3CC3" 40U SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C(C(=O)N1CCC(C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC3CC3" # 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 40U "SYSTEMATIC NAME" ACDLabs 12.01 "N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-2-cyclopropylacetamide" 40U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-3,3-dimethyl-4-oxidanyl-piperidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-2-cyclopropyl-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 40U "Create component" 2015-01-07 RCSB 40U "Initial release" 2015-01-28 RCSB #