data_5H9 # _chem_comp.id 5H9 _chem_comp.name "N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H36 N3 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(6S,9S)-1-(benzyloxy)-6-isobutyl-9-neopentyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-25 _chem_comp.pdbx_modified_date 2021-03-13 _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 485.511 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5H9 _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 5DPF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 5H9 C1 C1 C 0 1 Y N N 17.461 -40.501 12.223 9.709 -0.742 1.264 C1 5H9 1 5H9 C2 C2 C 0 1 Y N N 16.358 -40.254 13.023 8.601 -1.175 1.968 C2 5H9 2 5H9 C3 C3 C 0 1 Y N N 15.098 -40.715 12.650 7.373 -1.261 1.339 C3 5H9 3 5H9 C7 C4 C 0 1 N N N 13.575 -41.899 11.029 5.914 -1.006 -0.679 C7 5H9 4 5H9 C9 C5 C 0 1 N N N 12.963 -41.022 8.823 3.987 0.338 -1.098 C9 5H9 5 5H9 C11 C6 C 0 1 N N N 12.005 -40.288 6.767 1.950 1.572 -1.613 C11 5H9 6 5H9 C14 C7 C 0 1 N N S 10.041 -38.695 3.706 -1.901 1.105 -0.058 C14 5H9 7 5H9 C15 C8 C 0 1 N N N 8.846 -39.601 3.915 -3.060 0.370 -0.679 C15 5H9 8 5H9 O17 O1 O 0 1 N N N 13.730 -41.834 8.281 3.524 -0.617 -1.689 O17 5H9 9 5H9 C20 C9 C 0 1 N N N 10.451 -38.727 2.228 -2.375 2.469 0.449 C20 5H9 10 5H9 C21 C10 C 0 1 N N N 9.415 -38.126 1.268 -3.351 2.270 1.611 C21 5H9 11 5H9 C22 C11 C 0 1 N N N 9.791 -38.452 -0.183 -2.605 1.676 2.807 C22 5H9 12 5H9 C27 C12 C 0 1 N N N 7.650 -42.731 1.835 -4.610 -3.091 0.541 C27 5H9 13 5H9 C30 C13 C 0 1 N N N 6.227 -42.161 1.874 -3.345 -2.540 1.203 C30 5H9 14 5H9 C31 C14 C 0 1 N N N 8.335 -42.647 5.608 -6.225 0.148 -0.702 C31 5H9 15 5H9 C4 C15 C 0 1 Y N N 14.939 -41.393 11.450 7.253 -0.913 0.007 C4 5H9 16 5H9 O8 O2 O 0 1 N N N 12.866 -40.942 10.237 5.209 0.255 -0.537 O8 5H9 17 5H9 N10 N1 N 0 1 N N N 12.270 -40.144 8.165 3.279 1.481 -1.003 N10 5H9 18 5H9 P12 P1 P 0 1 N N N 11.444 -38.724 6.080 0.680 1.192 -0.362 P12 5H9 19 5H9 O19 O3 O 0 1 N N N 12.507 -37.697 6.262 0.779 2.161 0.752 O19 5H9 20 5H9 O18 O4 O 0 1 N N N 10.094 -38.256 6.616 0.911 -0.299 0.202 O18 5H9 21 5H9 N13 N2 N 0 1 N N N 11.225 -39.123 4.481 -0.847 1.296 -1.062 N13 5H9 22 5H9 C23 C16 C 0 1 N N N 9.261 -36.618 1.422 -3.955 3.620 2.006 C23 5H9 23 5H9 O24 O5 O 0 1 N N N 7.725 -39.094 3.902 -3.174 0.327 -1.886 O24 5H9 24 5H9 N16 N3 N 0 1 N N N 9.103 -40.921 4.082 -3.970 -0.240 0.106 N16 5H9 25 5H9 C25 C17 C 0 1 N N S 8.071 -41.919 4.310 -5.143 -0.880 -0.494 C25 5H9 26 5H9 O33 O6 O 0 1 N N N 9.525 -42.738 6.044 -6.036 1.297 -0.382 O33 5H9 27 5H9 O32 O7 O 0 1 N N N 7.352 -43.174 6.180 -7.400 -0.213 -1.243 O32 5H9 28 5H9 C26 C18 C 0 1 N N N 8.145 -43.035 3.251 -5.657 -1.980 0.438 C26 5H9 29 5H9 C29 C19 C 0 1 N N N 7.569 -44.040 1.050 -4.271 -3.604 -0.859 C29 5H9 30 5H9 C28 C20 C 0 1 N N N 8.598 -41.783 1.091 -5.167 -4.240 1.384 C28 5H9 31 5H9 C5 C21 C 0 1 Y N N 16.057 -41.641 10.645 8.361 -0.479 -0.697 C5 5H9 32 5H9 C6 C22 C 0 1 Y N N 17.315 -41.203 11.029 9.588 -0.388 -0.067 C6 5H9 33 5H9 H1 H1 H 0 1 N N N 18.436 -40.149 12.525 10.669 -0.675 1.755 H1 5H9 34 5H9 H2 H2 H 0 1 N N N 16.476 -39.700 13.943 8.695 -1.447 3.009 H2 5H9 35 5H9 H3 H3 H 0 1 N N N 14.247 -40.545 13.293 6.507 -1.599 1.889 H3 5H9 36 5H9 H4 H4 H 0 1 N N N 12.985 -42.120 11.931 6.062 -1.223 -1.737 H4 5H9 37 5H9 H5 H5 H 0 1 N N N 13.704 -42.820 10.441 5.328 -1.804 -0.223 H5 5H9 38 5H9 H6 H6 H 0 1 N N N 11.225 -41.050 6.621 1.794 2.580 -1.995 H6 5H9 39 5H9 H7 H7 H 0 1 N N N 12.925 -40.602 6.253 1.877 0.857 -2.433 H7 5H9 40 5H9 H8 H8 H 0 1 N N N 9.769 -37.665 3.981 -1.508 0.525 0.776 H8 5H9 41 5H9 H9 H9 H 0 1 N N N 10.619 -39.775 1.940 -1.517 3.049 0.790 H9 5H9 42 5H9 H10 H10 H 0 1 N N N 11.389 -38.162 2.119 -2.876 3.003 -0.359 H10 5H9 43 5H9 H11 H11 H 0 1 N N N 8.442 -38.593 1.481 -4.147 1.592 1.305 H11 5H9 44 5H9 H12 H12 H 0 1 N N N 9.903 -39.540 -0.298 -3.311 1.472 3.611 H12 5H9 45 5H9 H13 H13 H 0 1 N N N 8.999 -38.092 -0.857 -2.118 0.748 2.507 H13 5H9 46 5H9 H14 H14 H 0 1 N N N 10.740 -37.957 -0.436 -1.853 2.385 3.155 H14 5H9 47 5H9 H15 H15 H 0 1 N N N 6.227 -41.212 2.431 -3.606 -2.070 2.151 H15 5H9 48 5H9 H16 H16 H 0 1 N N N 5.875 -41.984 0.847 -2.644 -3.355 1.382 H16 5H9 49 5H9 H17 H17 H 0 1 N N N 5.558 -42.878 2.372 -2.884 -1.801 0.547 H17 5H9 50 5H9 H18 H18 H 0 1 N N N 11.912 -39.345 8.648 3.649 2.243 -0.531 H18 5H9 51 5H9 H19 H19 H 0 1 N N N 10.181 -37.380 6.974 0.860 -0.987 -0.475 H19 5H9 52 5H9 H20 H20 H 0 1 N N N 11.236 -40.122 4.441 -0.944 0.635 -1.818 H20 5H9 53 5H9 H21 H21 H 0 1 N N N 8.991 -36.381 2.462 -4.486 4.043 1.154 H21 5H9 54 5H9 H22 H22 H 0 1 N N N 10.211 -36.125 1.168 -4.649 3.478 2.834 H22 5H9 55 5H9 H23 H23 H 0 1 N N N 8.470 -36.260 0.747 -3.159 4.299 2.312 H23 5H9 56 5H9 H24 H24 H 0 1 N N N 10.055 -41.225 4.046 -3.848 -0.256 1.068 H24 5H9 57 5H9 H25 H25 H 0 1 N N N 7.068 -41.467 4.316 -4.868 -1.317 -1.454 H25 5H9 58 5H9 H26 H26 H 0 1 N N N 7.646 -43.630 6.960 -8.063 0.481 -1.357 H26 5H9 59 5H9 H27 H27 H 0 1 N N N 7.551 -43.881 3.628 -6.584 -2.391 0.039 H27 5H9 60 5H9 H28 H28 H 0 1 N N N 9.200 -43.335 3.169 -5.841 -1.561 1.427 H28 5H9 61 5H9 H29 H29 H 0 1 N N N 6.893 -44.737 1.567 -3.525 -4.395 -0.786 H29 5H9 62 5H9 H30 H30 H 0 1 N N N 7.185 -43.838 0.039 -5.172 -3.997 -1.331 H30 5H9 63 5H9 H31 H31 H 0 1 N N N 8.571 -44.487 0.979 -3.874 -2.785 -1.460 H31 5H9 64 5H9 H32 H32 H 0 1 N N N 8.672 -40.832 1.639 -5.409 -3.874 2.382 H32 5H9 65 5H9 H33 H33 H 0 1 N N N 9.595 -42.243 1.019 -6.068 -4.632 0.913 H33 5H9 66 5H9 H34 H34 H 0 1 N N N 8.208 -41.594 0.080 -4.422 -5.031 1.458 H34 5H9 67 5H9 H35 H35 H 0 1 N N N 15.938 -42.179 9.716 8.266 -0.202 -1.737 H35 5H9 68 5H9 H36 H36 H 0 1 N N N 18.175 -41.405 10.407 10.454 -0.049 -0.617 H36 5H9 69 # # 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 5H9 C22 C21 SING N N 1 5H9 C29 C27 SING N N 2 5H9 C28 C27 SING N N 3 5H9 C21 C23 SING N N 4 5H9 C21 C20 SING N N 5 5H9 C27 C30 SING N N 6 5H9 C27 C26 SING N N 7 5H9 C20 C14 SING N N 8 5H9 C26 C25 SING N N 9 5H9 C14 C15 SING N N 10 5H9 C14 N13 SING N N 11 5H9 O24 C15 DOUB N N 12 5H9 C15 N16 SING N N 13 5H9 N16 C25 SING N N 14 5H9 C25 C31 SING N N 15 5H9 N13 P12 SING N N 16 5H9 C31 O33 DOUB N N 17 5H9 C31 O32 SING N N 18 5H9 P12 O19 DOUB N N 19 5H9 P12 O18 SING N N 20 5H9 P12 C11 SING N N 21 5H9 C11 N10 SING N N 22 5H9 N10 C9 SING N N 23 5H9 O17 C9 DOUB N N 24 5H9 C9 O8 SING N N 25 5H9 O8 C7 SING N N 26 5H9 C5 C6 DOUB Y N 27 5H9 C5 C4 SING Y N 28 5H9 C6 C1 SING Y N 29 5H9 C7 C4 SING N N 30 5H9 C4 C3 DOUB Y N 31 5H9 C1 C2 DOUB Y N 32 5H9 C3 C2 SING Y N 33 5H9 C1 H1 SING N N 34 5H9 C2 H2 SING N N 35 5H9 C3 H3 SING N N 36 5H9 C7 H4 SING N N 37 5H9 C7 H5 SING N N 38 5H9 C11 H6 SING N N 39 5H9 C11 H7 SING N N 40 5H9 C14 H8 SING N N 41 5H9 C20 H9 SING N N 42 5H9 C20 H10 SING N N 43 5H9 C21 H11 SING N N 44 5H9 C22 H12 SING N N 45 5H9 C22 H13 SING N N 46 5H9 C22 H14 SING N N 47 5H9 C30 H15 SING N N 48 5H9 C30 H16 SING N N 49 5H9 C30 H17 SING N N 50 5H9 N10 H18 SING N N 51 5H9 O18 H19 SING N N 52 5H9 N13 H20 SING N N 53 5H9 C23 H21 SING N N 54 5H9 C23 H22 SING N N 55 5H9 C23 H23 SING N N 56 5H9 N16 H24 SING N N 57 5H9 C25 H25 SING N N 58 5H9 O32 H26 SING N N 59 5H9 C26 H27 SING N N 60 5H9 C26 H28 SING N N 61 5H9 C29 H29 SING N N 62 5H9 C29 H30 SING N N 63 5H9 C29 H31 SING N N 64 5H9 C28 H32 SING N N 65 5H9 C28 H33 SING N N 66 5H9 C28 H34 SING N N 67 5H9 C5 H35 SING N N 68 5H9 C6 H36 SING N N 69 # # 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 5H9 SMILES ACDLabs 12.01 "c1ccc(COC(=O)NCP(=O)(O)NC(C(NC(C(=O)O)CC(C)(C)C)=O)CC(C)C)cc1" 5H9 InChI InChI 1.03 "InChI=1S/C22H36N3O7P/c1-15(2)11-17(19(26)24-18(20(27)28)12-22(3,4)5)25-33(30,31)14-23-21(29)32-13-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31)/t17-,18-/m0/s1" 5H9 InChIKey InChI 1.03 DFAPONQEYRMEDO-ROUUACIJSA-N 5H9 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)(C)C)C(O)=O" 5H9 SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)(C)C)C(O)=O" 5H9 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O" 5H9 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)CC(C(=O)NC(CC(C)(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O" # # 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 5H9 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine" 5H9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-4,4-dimethyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]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 5H9 "Create component" 2015-09-25 EBI 5H9 "Initial release" 2015-10-28 RCSB 5H9 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5H9 _pdbx_chem_comp_synonyms.name "(6S,9S)-1-(benzyloxy)-6-isobutyl-9-neopentyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##