data_0PI # _chem_comp.id 0PI _chem_comp.name "N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H33 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ZGP(O)LL" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _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 472.469 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0PI _chem_comp.pdbx_model_coordinates_details "not provided" _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 6TMN _chem_comp.pdbx_subcomponent_list "PHQ PGL 1LU LEU" _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 0PI C1 C1 C 0 1 N N N 49.732 17.916 -8.805 3.624 0.477 -0.859 C1 PHQ 1 0PI O1 O1 O 0 1 N N N 49.621 16.706 -8.983 3.137 -0.237 -1.712 O1 PHQ 2 0PI O2 O2 O 0 1 N N N 49.395 18.765 -9.773 4.855 0.214 -0.381 O2 PHQ 3 0PI C2 C2 C 0 1 N N N 48.831 18.387 -11.098 5.542 -0.941 -0.932 C2 PHQ 4 0PI C3 C3 C 0 1 Y N N 47.509 19.142 -11.503 6.895 -1.077 -0.283 C3 PHQ 5 0PI C4 C4 C 0 1 Y N N 46.442 19.112 -10.625 7.037 -1.831 0.867 C4 PHQ 6 0PI C5 C5 C 0 1 Y N N 45.159 19.627 -10.867 8.278 -1.956 1.462 C5 PHQ 7 0PI C6 C6 C 0 1 Y N N 45.056 20.352 -12.002 9.378 -1.327 0.908 C6 PHQ 8 0PI C7 C7 C 0 1 Y N N 46.115 20.539 -12.831 9.236 -0.574 -0.243 C7 PHQ 9 0PI C8 C8 C 0 1 Y N N 47.349 19.890 -12.648 7.995 -0.452 -0.841 C8 PHQ 10 0PI N N1 N 0 1 N N N 50.134 18.611 -7.738 2.934 1.538 -0.394 N PGL 11 0PI C C9 C 0 1 N N N 50.427 17.898 -6.589 1.597 1.828 -0.917 C PGL 12 0PI P P1 P 0 1 N N S 51.787 18.909 -6.020 0.341 1.083 0.175 P PGL 13 0PI O11 O3 O 0 1 N N N 51.577 20.452 -5.946 0.548 1.558 1.561 O1 PGL 14 0PI O21 O4 O 0 1 N N N 53.037 18.655 -6.622 0.476 -0.521 0.132 O2 PGL 15 0PI OS O5 O 0 1 N N N 51.769 18.413 -4.482 -1.128 1.511 -0.326 OS 1LU 16 0PI CA C10 C 0 1 N N S 52.882 18.266 -3.600 -2.319 1.193 0.396 CA 1LU 17 0PI C9 C11 C 0 1 N N N 53.570 16.923 -3.863 -3.053 0.082 -0.311 C 1LU 18 0PI O O6 O 0 1 N N N 54.800 16.767 -3.817 -2.600 -0.390 -1.332 O 1LU 19 0PI CB C12 C 0 1 N N N 52.468 18.330 -2.097 -3.217 2.430 0.470 CB 1LU 20 0PI CG C13 C 0 1 N N N 53.679 18.148 -1.161 -2.530 3.508 1.311 CG 1LU 21 0PI CD1 C14 C 0 1 N N N 54.580 19.381 -1.327 -1.273 3.996 0.587 CD1 1LU 22 0PI CD2 C15 C 0 1 N N N 53.032 18.139 0.209 -3.489 4.682 1.516 CD2 1LU 23 0PI N1 N2 N 0 1 N N N 52.731 15.916 -4.140 -4.213 -0.386 0.192 N LEU 24 0PI CA1 C16 C 0 1 N N S 53.128 14.523 -4.381 -4.925 -1.466 -0.496 CA LEU 25 0PI CC C17 C 0 1 N N N 52.379 13.844 -5.529 -5.797 -0.883 -1.578 C LEU 26 0PI O3 O8 O 0 1 N N N 51.293 14.333 -5.947 -5.821 0.312 -1.757 O LEU 27 0PI CB1 C18 C 0 1 N N N 53.477 13.692 -3.109 -5.797 -2.222 0.509 CB LEU 28 0PI CG1 C19 C 0 1 N N N 52.297 13.489 -2.228 -4.903 -2.926 1.532 CG LEU 29 0PI CD11 C20 C 0 0 N N N 52.324 12.169 -1.497 -5.773 -3.568 2.614 CD1 LEU 30 0PI CD21 C21 C 0 0 N N N 52.426 14.542 -1.162 -4.081 -4.009 0.830 CD2 LEU 31 0PI OXT O9 O 0 1 N Y N 52.834 12.794 -6.116 -6.548 -1.691 -2.343 OXT LEU 32 0PI H21 H2 H 0 1 N N N 49.591 18.614 -11.860 4.955 -1.839 -0.741 H21 PHQ 33 0PI H22 H3 H 0 1 N N N 48.569 17.321 -11.030 5.666 -0.811 -2.007 H22 PHQ 34 0PI H41 H4 H 0 1 N N N 46.611 18.649 -9.664 6.179 -2.322 1.300 H41 PHQ 35 0PI H51 H5 H 0 1 N N N 44.325 19.458 -10.202 8.389 -2.544 2.361 H51 PHQ 36 0PI H61 H6 H 0 1 N N N 44.105 20.795 -12.257 10.347 -1.424 1.373 H61 PHQ 37 0PI H71 H7 H 0 1 N N N 46.005 21.215 -13.666 10.094 -0.082 -0.676 H71 PHQ 38 0PI H81 H8 H 0 1 N N N 48.141 19.975 -13.377 7.885 0.133 -1.741 H81 PHQ 39 0PI HN2 H10 H 0 1 N N N 50.220 19.607 -7.768 3.322 2.108 0.288 HN2 PGL 40 0PI H1 H11 H 0 1 N N N 49.590 17.845 -5.878 1.449 2.907 -0.957 H1 PGL 41 0PI H2 H12 H 0 1 N N N 50.647 16.829 -6.728 1.500 1.410 -1.919 H2 PGL 42 0PI HO2 H14 H 0 1 N N N 52.929 18.598 -7.564 0.352 -0.903 -0.748 HO2 PGL 43 0PI HA H16 H 0 1 N N N 53.564 19.105 -3.799 -2.059 0.872 1.404 HA 1LU 44 0PI HB1 H17 H 0 1 N N N 52.013 19.312 -1.898 -3.394 2.811 -0.535 HB1 1LU 45 0PI HB2 H18 H 0 1 N N N 51.758 17.513 -1.902 -4.168 2.162 0.930 HB2 1LU 46 0PI HG H19 H 0 1 N N N 54.291 17.253 -1.346 -2.253 3.092 2.280 HG 1LU 47 0PI HD11 H20 H 0 0 N N N 54.795 19.814 -0.339 -0.869 4.865 1.107 HD11 1LU 48 0PI HD12 H21 H 0 0 N N N 55.522 19.084 -1.810 -0.528 3.200 0.576 HD12 1LU 49 0PI HD13 H22 H 0 0 N N N 54.067 20.128 -1.951 -1.527 4.270 -0.436 HD13 1LU 50 0PI HD21 H23 H 0 0 N N N 53.813 18.137 0.984 -4.384 4.335 2.032 HD21 1LU 51 0PI HD22 H24 H 0 0 N N N 52.404 19.035 0.324 -3.000 5.451 2.115 HD22 1LU 52 0PI HD23 H25 H 0 0 N N N 52.409 17.238 0.314 -3.766 5.099 0.548 HD23 1LU 53 0PI H H27 H 0 1 N N N 51.755 16.130 -4.186 -4.575 -0.009 1.008 H LEU 54 0PI HA1 H29 H 0 1 N N N 54.138 14.576 -4.813 -4.205 -2.152 -0.940 HA LEU 55 0PI HB21 H30 H 0 0 N N N 53.851 12.707 -3.426 -6.452 -1.519 1.023 HB2 LEU 56 0PI HB3 H31 H 0 1 N N N 54.234 14.249 -2.538 -6.400 -2.962 -0.017 HB3 LEU 57 0PI HG1 H32 H 0 1 N N N 51.383 13.528 -2.839 -4.231 -2.199 1.989 HG LEU 58 0PI HD14 H33 H 0 0 N N N 52.331 11.345 -2.226 -5.134 -3.996 3.387 HD11 LEU 59 0PI HD15 H34 H 0 0 N N N 53.229 12.114 -0.874 -6.420 -2.810 3.056 HD12 LEU 60 0PI HD16 H35 H 0 0 N N N 51.432 12.086 -0.858 -6.384 -4.354 2.171 HD13 LEU 61 0PI HD24 H36 H 0 0 N N N 52.457 14.061 -0.173 -3.461 -3.552 0.059 HD21 LEU 62 0PI HD25 H37 H 0 0 N N N 53.352 15.113 -1.321 -3.443 -4.511 1.558 HD22 LEU 63 0PI HD26 H38 H 0 0 N N N 51.562 15.221 -1.212 -4.752 -4.736 0.373 HD23 LEU 64 0PI HXT H39 H 0 1 N Y N 52.242 12.539 -6.814 -7.091 -1.271 -3.024 HXT LEU 65 # # 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 0PI C1 O1 DOUB N N 1 0PI C1 O2 SING N N 2 0PI O2 C2 SING N N 3 0PI C2 C3 SING N N 4 0PI C2 H21 SING N N 5 0PI C2 H22 SING N N 6 0PI C3 C4 DOUB Y N 7 0PI C3 C8 SING Y N 8 0PI C4 C5 SING Y N 9 0PI C4 H41 SING N N 10 0PI C5 C6 DOUB Y N 11 0PI C5 H51 SING N N 12 0PI C6 C7 SING Y N 13 0PI C6 H61 SING N N 14 0PI C7 C8 DOUB Y N 15 0PI C7 H71 SING N N 16 0PI C8 H81 SING N N 17 0PI N C SING N N 18 0PI N HN2 SING N N 19 0PI C P SING N N 20 0PI C H1 SING N N 21 0PI C H2 SING N N 22 0PI P O11 DOUB N N 23 0PI P O21 SING N N 24 0PI O21 HO2 SING N N 25 0PI OS CA SING N N 26 0PI CA C9 SING N N 27 0PI CA CB SING N N 28 0PI CA HA SING N N 29 0PI C9 O DOUB N N 30 0PI CB CG SING N N 31 0PI CB HB1 SING N N 32 0PI CB HB2 SING N N 33 0PI CG CD1 SING N N 34 0PI CG CD2 SING N N 35 0PI CG HG SING N N 36 0PI CD1 HD11 SING N N 37 0PI CD1 HD12 SING N N 38 0PI CD1 HD13 SING N N 39 0PI CD2 HD21 SING N N 40 0PI CD2 HD22 SING N N 41 0PI CD2 HD23 SING N N 42 0PI N1 CA1 SING N N 43 0PI N1 H SING N N 44 0PI CA1 CC SING N N 45 0PI CA1 CB1 SING N N 46 0PI CA1 HA1 SING N N 47 0PI CC O3 DOUB N N 48 0PI CC OXT SING N N 49 0PI CB1 CG1 SING N N 50 0PI CB1 HB21 SING N N 51 0PI CB1 HB3 SING N N 52 0PI CG1 CD11 SING N N 53 0PI CG1 CD21 SING N N 54 0PI CG1 HG1 SING N N 55 0PI CD11 HD14 SING N N 56 0PI CD11 HD15 SING N N 57 0PI CD11 HD16 SING N N 58 0PI CD21 HD24 SING N N 59 0PI CD21 HD25 SING N N 60 0PI CD21 HD26 SING N N 61 0PI OXT HXT SING N N 62 0PI C1 N SING N N 63 0PI P OS SING N N 64 0PI C9 N1 SING N N 65 # # 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 0PI SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(OP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C" 0PI SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)O[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O" 0PI SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)[CH](CC(C)C)O[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O" 0PI InChI InChI 1.03 "InChI=1S/C21H33N2O8P/c1-14(2)10-17(20(25)26)23-19(24)18(11-15(3)4)31-32(28,29)13-22-21(27)30-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t17-,18-/m0/s1" 0PI InChIKey InChI 1.03 WPUXZWKBJRFUJC-ROUUACIJSA-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 0PI "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(2R,4S)-4-hydroxy-2-(2-methylpropyl)-4-oxido-7-oxo-9-phenyl-3,8-dioxa-6-aza-4-phosphanonan-1-oyl]-L-leucine" 0PI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-(hydroxy-(phenylmethoxycarbonylaminomethyl)phosphoryl)oxy-4-methyl-pentanoyl]amino]-4-methyl-pentanoic 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 0PI "Create component" 2008-09-14 RCSB 0PI "Modify aromatic_flag" 2011-06-04 RCSB 0PI "Modify descriptor" 2011-06-04 RCSB 0PI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0PI _pdbx_chem_comp_synonyms.name "ZGP(O)LL" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##