data_074 # _chem_comp.id 074 _chem_comp.name "[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE" _chem_comp.type PEPTIDE-LIKE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H31 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE]" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-12 _chem_comp.pdbx_modified_date 2020-06-17 _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 385.455 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 074 _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 1QDQ _chem_comp.pdbx_subcomponent_list "3CN LMR ILE PRO" _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 074 C1 C1 C 0 1 N N N 17.218 20.475 -3.816 8.214 3.120 0.238 CA 3CN 1 074 C2 C2 C 0 1 N N N 16.027 20.436 -4.780 6.855 2.623 -0.257 CB 3CN 2 074 C3 C3 C 0 1 N N N 15.786 18.993 -5.120 6.657 1.167 0.170 CC 3CN 3 074 N1 N1 N 0 1 N N N 14.442 18.765 -5.629 5.355 0.691 -0.304 ND 3CN 4 074 C4 C4 C 0 1 N N N 14.173 18.818 -6.932 4.964 -0.572 -0.043 C1 LMR 5 074 O1 O1 O 0 1 N N N 15.019 19.137 -7.766 5.689 -1.314 0.584 O1A LMR 6 074 C5 C5 C 0 1 N N S 12.752 18.514 -7.412 3.624 -1.061 -0.531 C2 LMR 7 074 O2 O2 O 0 1 N N N 12.077 17.382 -6.835 3.489 -2.452 -0.235 O2 LMR 8 074 C6 C6 C 0 1 N N N 11.870 19.816 -7.209 2.510 -0.280 0.168 C3 LMR 9 074 C7 C7 C 0 1 N N N 10.502 19.607 -7.844 1.177 -0.682 -0.407 C4 LMR 10 074 O3 O3 O 0 1 N N N 10.304 19.904 -9.030 1.123 -1.511 -1.290 O4B LMR 11 074 N2 N2 N 0 1 N N N 9.604 19.137 -6.950 0.044 -0.119 0.059 N ILE 12 074 C8 C8 C 0 1 N N S 8.224 18.767 -7.251 -1.252 -0.510 -0.500 CA ILE 13 074 C13 C13 C 0 1 N N N 7.406 19.748 -8.069 -2.242 0.610 -0.305 C ILE 14 074 O4 O4 O 0 1 N N N 7.529 20.972 -7.931 -1.898 1.633 0.247 O ILE 15 074 C9 C9 C 0 1 N N S 7.365 18.505 -5.967 -1.757 -1.767 0.212 CB ILE 16 074 C11 C11 C 0 1 N N N 7.394 19.662 -4.972 -1.913 -1.478 1.706 CG1 ILE 17 074 C10 C10 C 0 1 N N N 7.914 17.228 -5.333 -0.752 -2.904 0.014 CG2 ILE 18 074 C12 C12 C 0 1 N N N 6.173 19.629 -4.026 -2.534 -2.693 2.398 CD1 ILE 19 074 N3 N3 N 0 1 N N N 6.564 19.195 -8.954 -3.509 0.473 -0.744 N PRO 20 074 C17 C17 C 0 1 N N S 5.567 19.974 -9.663 -4.573 1.479 -0.615 CA PRO 21 074 C18 C18 C 0 1 N N N 4.296 20.168 -8.795 -4.843 1.755 0.842 C PRO 22 074 O O O 0 1 N N N 4.221 19.655 -7.669 -4.213 1.174 1.694 O PRO 23 074 C16 C16 C 0 1 N N N 5.422 19.148 -10.942 -5.836 0.898 -1.284 CB PRO 24 074 C15 C15 C 0 1 N N N 5.612 17.699 -10.542 -5.260 -0.176 -2.245 CG PRO 25 074 C14 C14 C 0 1 N N N 6.689 17.824 -9.486 -4.058 -0.711 -1.428 CD PRO 26 074 OT OT O 0 1 N N N 3.413 20.928 -9.182 -5.783 2.647 1.193 OXT PRO 27 074 H11 H11 H 0 1 N N N 17.432 21.518 -3.538 8.252 3.051 1.326 HA1 3CN 28 074 H12 H12 H 0 1 N N N 16.977 19.897 -2.912 9.005 2.505 -0.192 HA2 3CN 29 074 H13 H13 H 0 1 N N N 18.101 20.038 -4.306 8.355 4.157 -0.065 HA3 3CN 30 074 H21 H21 H 0 1 N N N 15.136 20.870 -4.304 6.064 3.238 0.174 HB1 3CN 31 074 H22 H22 H 0 1 N N N 16.253 21.010 -5.690 6.817 2.691 -1.344 HB2 3CN 32 074 H31 H31 H 0 1 N N N 16.509 18.689 -5.891 7.448 0.552 -0.261 HC1 3CN 33 074 H32 H32 H 0 1 N N N 15.923 18.391 -4.210 6.695 1.099 1.257 HC2 3CN 34 074 HN11 HN11 H 0 0 N N N 13.703 18.564 -4.985 4.775 1.285 -0.806 HND1 3CN 35 074 H51 H51 H 0 1 N N N 12.873 18.223 -8.466 3.552 -0.910 -1.608 H2 LMR 36 074 HO21 HO21 H 0 0 N N N 11.210 17.303 -7.215 3.543 -2.661 0.708 HO2 LMR 37 074 H61 H61 H 0 1 N N N 11.749 20.013 -6.134 2.527 -0.500 1.236 H3 LMR 38 074 H62 H62 H 0 1 N N N 12.368 20.674 -7.685 2.664 0.789 0.016 H3A LMR 39 074 HN21 HN21 H 0 0 N N N 9.910 19.034 -6.004 0.087 0.544 0.765 H ILE 40 074 H81 H81 H 0 1 N N N 8.400 17.862 -7.851 -1.141 -0.715 -1.565 HA ILE 41 074 H91 H91 H 0 1 N N N 6.307 18.403 -6.250 -2.721 -2.057 -0.205 HB ILE 42 074 H111 H111 H 0 0 N N N 8.311 19.587 -4.369 -0.934 -1.274 2.141 HG12 ILE 43 074 H112 H112 H 0 0 N N N 7.383 20.610 -5.531 -2.559 -0.612 1.843 HG13 ILE 44 074 H101 H101 H 0 0 N N N 7.343 16.996 -4.422 -0.641 -3.109 -1.051 HG21 ILE 45 074 H102 H102 H 0 0 N N N 7.821 16.395 -6.046 0.212 -2.613 0.430 HG22 ILE 46 074 H103 H103 H 0 0 N N N 8.973 17.373 -5.075 -1.112 -3.799 0.521 HG23 ILE 47 074 H121 H121 H 0 0 N N N 6.228 20.475 -3.325 -2.645 -2.488 3.463 HD11 ILE 48 074 H122 H122 H 0 0 N N N 5.249 19.703 -4.618 -3.513 -2.897 1.963 HD12 ILE 49 074 H123 H123 H 0 0 N N N 6.172 18.685 -3.461 -1.888 -3.560 2.260 HD13 ILE 50 074 H171 H171 H 0 0 N N N 5.816 21.020 -9.896 -4.278 2.399 -1.120 HA PRO 51 074 H161 H161 H 0 0 N N N 6.181 19.446 -11.681 -6.369 1.668 -1.842 HB2 PRO 52 074 H162 H162 H 0 0 N N N 4.427 19.297 -11.386 -6.487 0.440 -0.540 HB3 PRO 53 074 H151 H151 H 0 0 N N N 5.927 17.070 -11.388 -4.927 0.275 -3.180 HG2 PRO 54 074 H152 H152 H 0 0 N N N 4.689 17.250 -10.146 -5.989 -0.965 -2.432 HG3 PRO 55 074 H141 H141 H 0 0 N N N 7.686 17.664 -9.923 -3.312 -1.146 -2.093 HD2 PRO 56 074 H142 H142 H 0 0 N N N 6.542 17.081 -8.689 -4.394 -1.449 -0.699 HD3 PRO 57 074 HXT HXT H 0 1 N N N 2.751 21.016 -8.506 -5.920 2.791 2.139 HXT PRO 58 # # 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 074 C1 C2 SING N N 1 074 C1 H11 SING N N 2 074 C1 H12 SING N N 3 074 C1 H13 SING N N 4 074 C2 C3 SING N N 5 074 C2 H21 SING N N 6 074 C2 H22 SING N N 7 074 C3 N1 SING N N 8 074 C3 H31 SING N N 9 074 C3 H32 SING N N 10 074 N1 C4 SING N N 11 074 N1 HN11 SING N N 12 074 C4 O1 DOUB N N 13 074 C4 C5 SING N N 14 074 C5 C6 SING N N 15 074 C5 O2 SING N N 16 074 C5 H51 SING N N 17 074 C6 C7 SING N N 18 074 C6 H61 SING N N 19 074 C6 H62 SING N N 20 074 O2 HO21 SING N N 21 074 C7 O3 DOUB N N 22 074 C7 N2 SING N N 23 074 N2 C8 SING N N 24 074 N2 HN21 SING N N 25 074 C8 C9 SING N N 26 074 C8 C13 SING N N 27 074 C8 H81 SING N N 28 074 C9 C10 SING N N 29 074 C9 C11 SING N N 30 074 C9 H91 SING N N 31 074 C10 H101 SING N N 32 074 C10 H102 SING N N 33 074 C10 H103 SING N N 34 074 C11 C12 SING N N 35 074 C11 H111 SING N N 36 074 C11 H112 SING N N 37 074 C12 H121 SING N N 38 074 C12 H122 SING N N 39 074 C12 H123 SING N N 40 074 C13 O4 DOUB N N 41 074 C13 N3 SING N N 42 074 N3 C14 SING N N 43 074 N3 C17 SING N N 44 074 C14 C15 SING N N 45 074 C14 H141 SING N N 46 074 C14 H142 SING N N 47 074 C15 C16 SING N N 48 074 C15 H151 SING N N 49 074 C15 H152 SING N N 50 074 C16 C17 SING N N 51 074 C16 H161 SING N N 52 074 C16 H162 SING N N 53 074 C17 C18 SING N N 54 074 C17 H171 SING N N 55 074 C18 O DOUB N N 56 074 C18 OT SING N N 57 074 OT HXT SING N N 58 # # 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 074 SMILES ACDLabs 12.01 "O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC" 074 SMILES_CANONICAL CACTVS 3.370 "CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O" 074 SMILES CACTVS 3.370 "CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(O)=O" 074 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)O)O" 074 SMILES "OpenEye OEToolkits" 1.7.0 "CCCNC(=O)C(CC(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)O)O" 074 InChI InChI 1.03 "InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1" 074 InChIKey InChI 1.03 UDNIFTKCMDIXFC-ABHRYQDASA-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 074 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]-L-isoleucyl-L-proline" 074 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 074 "Create component" 1999-07-12 RCSB 074 "Other modification" 2011-02-23 RCSB 074 "Modify descriptor" 2011-06-04 RCSB 074 "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 074 CA-074 ? ? 2 074 "[N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE]" ? ? ##