data_16U # _chem_comp.id 16U _chem_comp.name "N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H25 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-16 _chem_comp.pdbx_modified_date 2011-06-04 _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 336.856 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16U _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 3DT0 _chem_comp.pdbx_subcomponent_list "4MV PRO C2A" _chem_comp.pdbx_processing_site PDBJ # 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 16U C15 C15 C 0 1 N N N 17.538 -15.007 23.239 -4.534 0.244 0.233 CA 4MV 1 16U C10 C10 C 0 1 N N N 18.249 -14.755 24.603 -5.289 -1.083 0.129 CB 4MV 2 16U C11 C11 C 0 1 N N N 19.667 -14.127 24.460 -6.712 -0.902 0.661 CG 4MV 3 16U C12 C12 C 0 1 N N N 20.723 -15.143 23.949 -7.475 0.069 -0.242 CD1 4MV 4 16U C18 C18 C 0 1 N N N 20.147 -13.451 25.767 -7.427 -2.255 0.674 CD2 4MV 5 16U C14 C14 C 0 1 N N N 17.256 -13.684 22.536 -3.132 0.067 -0.291 C 4MV 6 16U O32 O32 O 0 1 N N N 16.181 -13.170 22.821 -2.772 -1.015 -0.706 O 4MV 7 16U N1 N1 N 0 1 N N N 18.093 -13.083 21.644 -2.278 1.109 -0.298 N PRO 8 16U C1 C1 C 0 1 N N S 17.823 -11.757 21.122 -0.887 1.075 -0.773 CA PRO 9 16U C7 C7 C 0 1 N N N 16.446 -11.546 20.550 -0.086 0.103 0.056 C PRO 10 16U O22 O22 O 0 1 N N N 15.839 -12.469 20.020 -0.619 -0.507 0.958 O PRO 11 16U C2 C2 C 0 1 N N N 18.918 -11.605 20.049 -0.314 2.499 -0.616 CB PRO 12 16U C3 C3 C 0 1 N N N 19.573 -12.984 19.870 -1.586 3.386 -0.581 CG PRO 13 16U C4 C4 C 0 1 N N N 19.338 -13.720 21.206 -2.582 2.472 0.176 CD PRO 14 16U N23 N23 N 0 1 N N N 15.869 -10.319 20.618 1.221 -0.089 -0.207 N C2A 15 16U C24 C24 C 0 1 N N N 14.487 -10.169 20.142 2.000 -1.034 0.598 C C2A 16 16U C25 C25 C 0 1 Y N N 13.505 -10.175 21.325 3.423 -1.062 0.103 C1 C2A 17 16U C26 C26 C 0 1 Y N N 12.711 -11.312 21.518 3.795 -1.959 -0.880 C2 C2A 18 16U C27 C27 C 0 1 Y N N 11.805 -11.370 22.575 5.099 -1.983 -1.338 C3 C2A 19 16U C28 C28 C 0 1 Y N N 11.688 -10.287 23.449 6.034 -1.116 -0.804 C4 C2A 20 16U C29 C29 C 0 1 Y N N 12.472 -9.143 23.272 5.664 -0.221 0.183 C5 C2A 21 16U C30 C30 C 0 1 Y N N 13.379 -9.092 22.209 4.357 -0.195 0.637 C6 C2A 22 16U CL21 CL21 CL 0 0 N N N 12.290 -7.803 24.397 6.838 0.868 0.853 CL8 C2A 23 16U H15 H15 H 0 1 N N N 18.188 -15.624 22.601 -5.049 1.002 -0.357 HA1 4MV 24 16U H15A H15A H 0 0 N N N 16.587 -15.531 23.418 -4.495 0.559 1.276 HA2 4MV 25 16U H10 H10 H 0 1 N N N 18.353 -15.721 25.118 -4.774 -1.841 0.719 HB1 4MV 26 16U H10A H10A H 0 0 N N N 17.627 -14.064 25.191 -5.328 -1.398 -0.913 HB2 4MV 27 16U H11 H11 H 0 1 N N N 19.566 -13.344 23.694 -6.673 -0.502 1.674 HG 4MV 28 16U H12 H12 H 0 1 N N N 21.701 -14.646 23.868 -8.488 0.198 0.137 HD11 4MV 29 16U H12A H12A H 0 0 N N N 20.796 -15.983 24.656 -6.965 1.033 -0.251 HD12 4MV 30 16U H12B H12B H 0 0 N N N 20.420 -15.521 22.961 -7.513 -0.331 -1.255 HD13 4MV 31 16U H18 H18 H 0 1 N N N 21.149 -13.025 25.613 -6.883 -2.947 1.317 HD21 4MV 32 16U H18A H18A H 0 0 N N N 19.447 -12.649 26.044 -8.441 -2.127 1.053 HD22 4MV 33 16U H18B H18B H 0 0 N N N 20.186 -14.198 26.573 -7.465 -2.655 -0.339 HD23 4MV 34 16U H1 H1 H 0 1 N N N 17.843 -11.003 21.922 -0.861 0.780 -1.822 HA PRO 35 16U H2 H2 H 0 1 N N N 19.667 -10.867 20.372 0.315 2.760 -1.467 HB2 PRO 36 16U H2A H2A H 0 1 N N N 18.476 -11.267 19.100 0.243 2.586 0.317 HB3 PRO 37 16U H3 H3 H 0 1 N N N 20.648 -12.884 19.661 -1.941 3.600 -1.589 HG2 PRO 38 16U H3A H3A H 0 1 N N N 19.114 -13.532 19.034 -1.405 4.308 -0.028 HG3 PRO 39 16U H4 H4 H 0 1 N N N 20.162 -13.574 21.920 -3.608 2.740 -0.074 HD2 PRO 40 16U H4A H4A H 0 1 N N N 19.234 -14.807 21.077 -2.421 2.544 1.252 HD3 PRO 41 16U HN23 HN23 H 0 0 N N N 16.372 -9.536 20.983 1.648 0.399 -0.929 HN1 C2A 42 16U H24 H24 H 0 1 N N N 14.394 -9.216 19.601 1.984 -0.720 1.642 HC1 C2A 43 16U H24A H24A H 0 0 N N N 14.245 -11.005 19.469 1.565 -2.029 0.511 HC2 C2A 44 16U H26 H26 H 0 1 N N N 12.801 -12.150 20.843 3.066 -2.640 -1.294 H2 C2A 45 16U H27 H27 H 0 1 N N N 11.195 -12.250 22.718 5.388 -2.681 -2.109 H3 C2A 46 16U H28 H28 H 0 1 N N N 10.986 -10.334 24.268 7.054 -1.136 -1.159 H4 C2A 47 16U H30 H30 H 0 1 N N N 13.988 -8.211 22.067 4.067 0.504 1.408 H6 C2A 48 # 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 16U C10 C11 SING N N 1 16U C10 C15 SING N N 2 16U C11 C12 SING N N 3 16U C11 C18 SING N N 4 16U CL21 C29 SING N N 5 16U C15 C14 SING N N 6 16U C14 O32 DOUB N N 7 16U C14 N1 SING N N 8 16U N1 C4 SING N N 9 16U N1 C1 SING N N 10 16U C4 C3 SING N N 11 16U C3 C2 SING N N 12 16U C2 C1 SING N N 13 16U C1 C7 SING N N 14 16U C7 N23 SING N N 15 16U C7 O22 DOUB N N 16 16U N23 C24 SING N N 17 16U C24 C25 SING N N 18 16U C25 C30 DOUB Y N 19 16U C25 C26 SING Y N 20 16U C30 C29 SING Y N 21 16U C29 C28 DOUB Y N 22 16U C28 C27 SING Y N 23 16U C27 C26 DOUB Y N 24 16U C10 H10 SING N N 25 16U C10 H10A SING N N 26 16U C11 H11 SING N N 27 16U C12 H12 SING N N 28 16U C12 H12A SING N N 29 16U C12 H12B SING N N 30 16U C18 H18 SING N N 31 16U C18 H18A SING N N 32 16U C18 H18B SING N N 33 16U C15 H15 SING N N 34 16U C15 H15A SING N N 35 16U C4 H4 SING N N 36 16U C4 H4A SING N N 37 16U C3 H3 SING N N 38 16U C3 H3A SING N N 39 16U C2 H2 SING N N 40 16U C2 H2A SING N N 41 16U C1 H1 SING N N 42 16U N23 HN23 SING N N 43 16U C24 H24 SING N N 44 16U C24 H24A SING N N 45 16U C30 H30 SING N N 46 16U C28 H28 SING N N 47 16U C27 H27 SING N N 48 16U C26 H26 SING N N 49 # 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 16U SMILES ACDLabs 12.01 "O=C(NCc1cccc(Cl)c1)C2N(C(=O)CCC(C)C)CCC2" 16U SMILES_CANONICAL CACTVS 3.370 "CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2" 16U SMILES CACTVS 3.370 "CC(C)CCC(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2" 16U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)CCC(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl" 16U SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)CCC(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl" 16U InChI InChI 1.03 "InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1" 16U InChIKey InChI 1.03 PQUULPKGCNPPBX-INIZCTEOSA-N # 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 16U "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide" 16U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 16U "Create component" 2008-07-16 PDBJ 16U "Modify subcomponent list" 2010-11-12 RCSB 16U "Modify aromatic_flag" 2011-06-04 RCSB 16U "Modify descriptor" 2011-06-04 RCSB #