data_0PJ # _chem_comp.id 0PJ _chem_comp.name "N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine" _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H34 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ZGPLL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-09-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 471.484 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0PJ _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 5TMN _chem_comp.pdbx_subcomponent_list "PHQ PGL LEU 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 0PJ C1 C1 C 0 1 N N N 49.731 17.921 -8.917 3.422 0.756 -0.921 C1 PHQ 1 0PJ O1 O1 O 0 1 N N N 49.624 16.719 -9.015 2.906 0.039 -1.756 O1 PHQ 2 0PJ O2 O2 O 0 1 N N N 49.436 18.746 -9.880 4.628 0.439 -0.414 O2 PHQ 3 0PJ C2 C2 C 0 1 N N N 48.880 18.292 -11.185 5.254 -0.773 -0.912 C2 PHQ 4 0PJ C3 C3 C 0 1 Y N N 47.542 19.040 -11.568 6.588 -0.964 -0.236 C3 PHQ 5 0PJ C4 C4 C 0 1 Y N N 46.478 18.975 -10.703 6.669 -1.681 0.942 C4 PHQ 6 0PJ C5 C5 C 0 1 Y N N 45.248 19.585 -10.962 7.892 -1.856 1.562 C5 PHQ 7 0PJ C6 C6 C 0 1 Y N N 45.111 20.300 -12.094 9.034 -1.314 1.003 C6 PHQ 8 0PJ C7 C7 C 0 1 Y N N 46.154 20.414 -12.958 8.953 -0.597 -0.176 C7 PHQ 9 0PJ C8 C8 C 0 1 Y N N 47.380 19.770 -12.725 7.731 -0.426 -0.798 C8 PHQ 10 0PJ N N1 N 0 1 N N N 50.131 18.628 -7.886 2.789 1.871 -0.506 N PGL 11 0PJ C C9 C 0 1 N N N 50.444 17.978 -6.700 1.479 2.219 -1.061 C PGL 12 0PJ P P1 P 0 1 N N S 51.731 18.970 -6.103 0.166 1.590 0.036 P PGL 13 0PJ O11 O3 O 0 1 N N N 51.501 20.472 -6.137 0.311 2.198 1.378 O1 PGL 14 0PJ O21 O4 O 0 1 N N N 53.074 18.641 -6.573 0.290 -0.011 0.157 O2 PGL 15 0PJ N1 N2 N 0 1 N N N 51.712 18.517 -4.509 -1.339 1.990 -0.602 N LEU 16 0PJ CA C10 C 0 1 N N S 52.836 18.229 -3.639 -2.422 1.397 0.194 CA LEU 17 0PJ C9 C11 C 0 1 N N N 53.530 16.886 -3.904 -2.853 0.096 -0.435 C LEU 18 0PJ O O5 O 0 1 N N N 54.757 16.775 -3.834 -2.310 -0.298 -1.445 O LEU 19 0PJ CB C12 C 0 1 N N N 52.473 18.323 -2.131 -3.610 2.360 0.236 CB LEU 20 0PJ CG C13 C 0 1 N N N 53.700 18.161 -1.241 -3.201 3.642 0.965 CG LEU 21 0PJ CD1 C14 C 0 1 N N N 54.632 19.371 -1.435 -4.339 4.661 0.883 CD1 LEU 22 0PJ CD2 C15 C 0 1 N N N 53.211 18.083 0.219 -2.907 3.323 2.432 CD2 LEU 23 0PJ N2 N3 N 0 1 N N N 52.737 15.885 -4.194 -3.840 -0.629 0.127 N LEU 24 0PJ CA1 C16 C 0 1 N N S 53.202 14.521 -4.453 -4.259 -1.893 -0.484 CA LEU 25 0PJ CC C17 C 0 1 N N N 52.389 13.836 -5.524 -5.272 -1.618 -1.565 C LEU 26 0PJ O3 O7 O 0 1 N N N 51.325 14.363 -5.943 -5.610 -0.482 -1.801 O LEU 27 0PJ CB1 C18 C 0 1 N N N 53.449 13.693 -3.139 -4.884 -2.793 0.584 CB LEU 28 0PJ CG1 C19 C 0 1 N N N 52.250 13.487 -2.260 -3.828 -3.153 1.630 CG LEU 29 0PJ CD11 C20 C 0 0 N N N 52.340 12.169 -1.535 -4.484 -3.933 2.771 CD1 LEU 30 0PJ CD21 C21 C 0 0 N N N 52.251 14.541 -1.171 -2.742 -4.015 0.983 CD2 LEU 31 0PJ OXT O8 O 0 1 N Y N 52.791 12.766 -6.071 -5.799 -2.634 -2.265 OXT LEU 32 0PJ H21 H2 H 0 1 N N N 49.626 18.490 -11.969 4.613 -1.628 -0.697 H21 PHQ 33 0PJ H22 H3 H 0 1 N N N 48.651 17.220 -11.097 5.401 -0.691 -1.989 H22 PHQ 34 0PJ H41 H4 H 0 1 N N N 46.597 18.427 -9.780 5.777 -2.105 1.379 H41 PHQ 35 0PJ H51 H5 H 0 1 N N N 44.425 19.485 -10.269 7.956 -2.416 2.484 H51 PHQ 36 0PJ H61 H6 H 0 1 N N N 44.171 20.784 -12.316 9.990 -1.449 1.488 H61 PHQ 37 0PJ H71 H7 H 0 1 N N N 46.037 21.016 -13.847 9.845 -0.172 -0.613 H71 PHQ 38 0PJ H81 H8 H 0 1 N N N 48.184 19.846 -13.442 7.668 0.131 -1.721 H81 PHQ 39 0PJ HN2 H10 H 0 1 N N N 50.209 19.623 -7.954 3.201 2.443 0.160 HN2 PGL 40 0PJ H1 H11 H 0 1 N N N 49.591 17.939 -6.007 1.395 3.303 -1.143 H1 PGL 41 0PJ H2 H12 H 0 1 N N N 50.715 16.920 -6.827 1.372 1.771 -2.049 H2 PGL 42 0PJ HO2 H14 H 0 1 N N N 53.070 18.570 -7.520 0.204 -0.477 -0.686 HO2 PGL 43 0PJ H H15 H 0 1 N N N 51.195 17.661 -4.515 -1.407 1.712 -1.569 H LEU 44 0PJ HA H17 H 0 1 N N N 53.553 19.023 -3.894 -2.069 1.211 1.208 HA LEU 45 0PJ HB2 H18 H 0 1 N N N 52.025 19.309 -1.937 -3.917 2.603 -0.781 HB2 LEU 46 0PJ HB3 H19 H 0 1 N N N 51.770 17.510 -1.896 -4.440 1.891 0.765 HB3 LEU 47 0PJ HG H20 H 0 1 N N N 54.260 17.250 -1.498 -2.308 4.057 0.497 HG LEU 48 0PJ HD11 H21 H 0 0 N N N 54.854 19.824 -0.457 -5.232 4.246 1.351 HD11 LEU 49 0PJ HD12 H22 H 0 0 N N N 55.569 19.040 -1.907 -4.048 5.574 1.402 HD12 LEU 50 0PJ HD13 H23 H 0 0 N N N 54.139 20.114 -2.079 -4.549 4.888 -0.162 HD13 LEU 51 0PJ HD21 H24 H 0 0 N N N 54.078 18.064 0.896 -2.095 2.597 2.490 HD21 LEU 52 0PJ HD22 H25 H 0 0 N N N 52.589 18.962 0.444 -2.615 4.236 2.951 HD22 LEU 53 0PJ HD23 H26 H 0 0 N N N 52.618 17.167 0.358 -3.799 2.908 2.900 HD23 LEU 54 0PJ H3 H28 H 0 1 N N N 51.754 16.063 -4.241 -4.274 -0.314 0.935 H LEU 55 0PJ HA1 H30 H 0 1 N N N 54.209 14.591 -4.889 -3.392 -2.392 -0.917 HA LEU 56 0PJ HB21 H31 H 0 0 N N N 53.811 12.699 -3.440 -5.708 -2.266 1.066 HB2 LEU 57 0PJ HB31 H32 H 0 0 N N N 54.163 14.279 -2.543 -5.259 -3.704 0.118 HB3 LEU 58 0PJ HG1 H33 H 0 1 N N N 51.356 13.531 -2.899 -3.380 -2.240 2.024 HG LEU 59 0PJ HD14 H34 H 0 0 N N N 52.362 11.348 -2.267 -5.315 -3.354 3.176 HD11 LEU 60 0PJ HD15 H35 H 0 0 N N N 53.258 12.145 -0.930 -4.855 -4.885 2.394 HD12 LEU 61 0PJ HD16 H36 H 0 0 N N N 51.465 12.051 -0.879 -3.751 -4.114 3.557 HD13 LEU 62 0PJ HD24 H37 H 0 0 N N N 52.251 14.051 -0.186 -2.274 -3.459 0.170 HD21 LEU 63 0PJ HD25 H38 H 0 0 N N N 53.149 15.168 -1.269 -1.989 -4.271 1.728 HD22 LEU 64 0PJ HD26 H39 H 0 0 N N N 51.353 15.169 -1.268 -3.189 -4.927 0.589 HD23 LEU 65 0PJ HXT H40 H 0 1 N Y N 52.185 12.514 -6.757 -6.445 -2.408 -2.949 HXT LEU 66 # # 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 0PJ C1 O1 DOUB N N 1 0PJ C1 O2 SING N N 2 0PJ O2 C2 SING N N 3 0PJ C2 C3 SING N N 4 0PJ C2 H21 SING N N 5 0PJ C2 H22 SING N N 6 0PJ C3 C4 DOUB Y N 7 0PJ C3 C8 SING Y N 8 0PJ C4 C5 SING Y N 9 0PJ C4 H41 SING N N 10 0PJ C5 C6 DOUB Y N 11 0PJ C5 H51 SING N N 12 0PJ C6 C7 SING Y N 13 0PJ C6 H61 SING N N 14 0PJ C7 C8 DOUB Y N 15 0PJ C7 H71 SING N N 16 0PJ C8 H81 SING N N 17 0PJ N C SING N N 18 0PJ N HN2 SING N N 19 0PJ C P SING N N 20 0PJ C H1 SING N N 21 0PJ C H2 SING N N 22 0PJ P O11 DOUB N N 23 0PJ P O21 SING N N 24 0PJ O21 HO2 SING N N 25 0PJ N1 CA SING N N 26 0PJ N1 H SING N N 27 0PJ CA C9 SING N N 28 0PJ CA CB SING N N 29 0PJ CA HA SING N N 30 0PJ C9 O DOUB N N 31 0PJ CB CG SING N N 32 0PJ CB HB2 SING N N 33 0PJ CB HB3 SING N N 34 0PJ CG CD1 SING N N 35 0PJ CG CD2 SING N N 36 0PJ CG HG SING N N 37 0PJ CD1 HD11 SING N N 38 0PJ CD1 HD12 SING N N 39 0PJ CD1 HD13 SING N N 40 0PJ CD2 HD21 SING N N 41 0PJ CD2 HD22 SING N N 42 0PJ CD2 HD23 SING N N 43 0PJ N2 CA1 SING N N 44 0PJ N2 H3 SING N N 45 0PJ CA1 CC SING N N 46 0PJ CA1 CB1 SING N N 47 0PJ CA1 HA1 SING N N 48 0PJ CC O3 DOUB N N 49 0PJ CC OXT SING N N 50 0PJ CB1 CG1 SING N N 51 0PJ CB1 HB21 SING N N 52 0PJ CB1 HB31 SING N N 53 0PJ CG1 CD11 SING N N 54 0PJ CG1 CD21 SING N N 55 0PJ CG1 HG1 SING N N 56 0PJ CD11 HD14 SING N N 57 0PJ CD11 HD15 SING N N 58 0PJ CD11 HD16 SING N N 59 0PJ CD21 HD24 SING N N 60 0PJ CD21 HD25 SING N N 61 0PJ CD21 HD26 SING N N 62 0PJ OXT HXT SING N N 63 0PJ C1 N SING N N 64 0PJ P N1 SING N N 65 0PJ C9 N2 SING N N 66 # # 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 0PJ SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC(C)C" 0PJ SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O" 0PJ SMILES CACTVS 3.341 "CC(C)C[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O" 0PJ InChI InChI 1.03 "InChI=1S/C21H34N3O7P/c1-14(2)10-17(19(25)23-18(20(26)27)11-15(3)4)24-32(29,30)13-22-21(28)31-12-16-8-6-5-7-9-16/h5-9,14-15,17-18H,10-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t17-,18-/m0/s1" 0PJ InChIKey InChI 1.03 ASUDVBNLLSQCDJ-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 0PJ "SYSTEMATIC NAME" ACDLabs 10.04 "N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-leucine" 0PJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2S)-2-[(hydroxy-(phenylmethoxycarbonylaminomethyl)phosphoryl)amino]-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 0PJ "Create component" 2008-09-14 RCSB 0PJ "Modify aromatic_flag" 2011-06-04 RCSB 0PJ "Modify descriptor" 2011-06-04 RCSB 0PJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0PJ _pdbx_chem_comp_synonyms.name ZGPLL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##