data_2G6 # _chem_comp.id 2G6 _chem_comp.name ;P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-((3,3-dimethylbutyl)amino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H36 N3 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-11 _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 441.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2G6 _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 4N4E _chem_comp.pdbx_subcomponent_list "PHQ PGL LEU 2G3" _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 2G6 C7 C7 C 0 1 N N N 13.634 -41.524 10.955 5.059 -1.131 -0.738 C7 PHQ 1 2G6 C6 C6 C 0 1 Y N N 15.003 -41.143 11.459 6.377 -1.320 -0.032 C6 PHQ 2 2G6 C1 C1 C 0 1 Y N N 15.154 -40.647 12.759 6.413 -1.901 1.221 C1 PHQ 3 2G6 C2 C2 C 0 1 Y N N 16.411 -40.281 13.244 7.622 -2.074 1.869 C2 PHQ 4 2G6 C3 C3 C 0 1 Y N N 17.537 -40.419 12.434 8.795 -1.665 1.263 C3 PHQ 5 2G6 C4 C4 C 0 1 Y N N 17.401 -40.921 11.140 8.759 -1.084 0.009 C4 PHQ 6 2G6 C5 C5 C 0 1 Y N N 16.143 -41.277 10.651 7.551 -0.916 -0.641 C5 PHQ 7 2G6 C9 C9 C 0 1 N N N 12.542 -40.855 8.802 3.319 0.490 -0.940 C9 PHQ 8 2G6 O10 O10 O 0 1 N N N 11.785 -41.816 8.707 2.765 -0.287 -1.693 O10 PHQ 9 2G6 O8 O8 O 0 1 N N N 13.164 -40.565 9.976 4.504 0.164 -0.389 O8 PHQ 10 2G6 N11 N11 N 0 1 N N N 12.659 -39.926 7.820 2.749 1.678 -0.658 N PGL 11 2G6 C12 C12 C 0 1 N N N 12.005 -40.073 6.535 1.460 2.033 -1.257 C PGL 12 2G6 P13 P13 P 0 1 N N N 11.519 -38.416 5.946 0.115 1.604 -0.104 P PGL 13 2G6 O14 O14 O 0 1 N N N 12.642 -37.447 6.202 0.292 2.351 1.161 O1 PGL 14 2G6 O15 O15 O 0 1 N N N 10.183 -38.020 6.521 0.149 0.022 0.197 O2 PGL 15 2G6 N16 N16 N 0 1 N N N 11.342 -38.738 4.263 -1.366 2.011 -0.793 N LEU 16 2G6 C17 C17 C 0 1 N N S 10.102 -38.315 3.568 -2.481 1.572 0.057 CA LEU 17 2G6 C22 C22 C 0 1 N N N 8.914 -39.219 3.880 -2.967 0.224 -0.409 C LEU 18 2G6 O23 O23 O 0 1 N N N 7.762 -38.792 3.895 -2.437 -0.318 -1.356 O LEU 19 2G6 C18 C18 C 0 1 N N N 10.399 -38.366 2.074 -3.623 2.586 -0.036 CB LEU 20 2G6 C19 C19 C 0 1 N N N 9.273 -37.840 1.181 -3.160 3.929 0.532 CG LEU 21 2G6 C20 C20 C 0 1 N N N 9.112 -36.324 1.288 -4.247 4.981 0.306 CD1 LEU 22 2G6 C21 C21 C 0 1 N N N 9.513 -38.250 -0.273 -2.895 3.784 2.032 CD2 LEU 23 2G6 N24 N24 N 0 1 N N N 9.237 -40.535 4.093 -3.991 -0.380 0.227 N24 2G3 24 2G6 C25 C25 C 0 1 N N N 8.237 -41.546 4.344 -4.463 -1.690 -0.226 C25 2G3 25 2G6 C26 C26 C 0 1 N N N 8.076 -42.380 3.070 -5.624 -2.147 0.660 C26 2G3 26 2G6 C27 C27 C 0 1 N N N 7.177 -43.626 3.180 -6.118 -3.516 0.187 C27 2G3 27 2G6 C28 C28 C 0 1 N N N 7.020 -44.230 1.775 -6.593 -3.414 -1.264 C28 2G3 28 2G6 C30 C30 C 0 1 N N N 5.798 -43.219 3.698 -4.976 -4.530 0.279 C30 2G3 29 2G6 C29 C29 C 0 1 N N N 7.796 -44.677 4.109 -7.279 -3.973 1.072 C29 2G3 30 2G6 H29 H29 H 0 1 N N N 12.932 -41.550 11.801 5.214 -1.181 -1.816 H29 PHQ 31 2G6 H30 H30 H 0 1 N N N 13.684 -42.520 10.490 4.368 -1.917 -0.434 H30 PHQ 32 2G6 H31 H31 H 0 1 N N N 14.287 -40.546 13.395 5.496 -2.220 1.695 H31 PHQ 33 2G6 H32 H32 H 0 1 N N N 16.511 -39.891 14.246 7.649 -2.527 2.849 H32 PHQ 34 2G6 H33 H33 H 0 1 N N N 18.511 -40.138 12.807 9.740 -1.800 1.769 H33 PHQ 35 2G6 H34 H34 H 0 1 N N N 18.273 -41.035 10.513 9.676 -0.765 -0.464 H34 PHQ 36 2G6 H35 H35 H 0 1 N N N 16.046 -41.658 9.645 7.523 -0.462 -1.620 H35 PHQ 37 2G6 H36 H36 H 0 1 N N N 13.215 -39.112 7.989 3.191 2.298 -0.057 HN1 PGL 38 2G6 H27 H27 H 0 1 N N N 11.112 -40.706 6.643 1.436 3.103 -1.461 H1 PGL 39 2G6 H28 H28 H 0 1 N N N 12.698 -40.535 5.816 1.329 1.482 -2.189 H2 PGL 40 2G6 H26 H26 H 0 1 N N N 10.266 -37.188 6.972 0.039 -0.530 -0.589 HO2 PGL 41 2G6 H1 H1 H 0 1 N N N 11.418 -39.728 4.146 -1.449 1.630 -1.724 H LEU 42 2G6 H2 H2 H 0 1 N N N 9.853 -37.282 3.851 -2.143 1.499 1.091 HA LEU 43 2G6 H3 H3 H 0 1 N N N 10.594 -39.413 1.799 -3.912 2.713 -1.079 HB2 LEU 44 2G6 H4 H4 H 0 1 N N N 11.299 -37.763 1.882 -4.477 2.225 0.537 HB3 LEU 45 2G6 H5 H5 H 0 1 N N N 8.333 -38.305 1.513 -2.243 4.240 0.030 HG LEU 46 2G6 H6 H6 H 0 1 N N N 8.940 -36.046 2.338 -5.163 4.670 0.808 HD11 LEU 47 2G6 H7 H7 H 0 1 N N N 10.026 -35.832 0.923 -3.917 5.938 0.711 HD12 LEU 48 2G6 H8 H8 H 0 1 N N N 8.254 -36.003 0.679 -4.436 5.084 -0.763 HD13 LEU 49 2G6 H9 H9 H 0 1 N N N 9.627 -39.343 -0.332 -3.811 3.474 2.535 HD21 LEU 50 2G6 H10 H10 H 0 1 N N N 8.657 -37.936 -0.888 -2.120 3.035 2.194 HD22 LEU 51 2G6 H11 H11 H 0 1 N N N 10.428 -37.766 -0.644 -2.565 4.741 2.437 HD23 LEU 52 2G6 H12 H12 H 0 1 N N N 10.200 -40.804 4.074 -4.415 0.054 0.984 H12 2G3 53 2G6 H13 H13 H 0 1 N N N 7.280 -41.069 4.601 -4.801 -1.617 -1.260 H13 2G3 54 2G6 H14 H14 H 0 1 N N N 8.559 -42.192 5.174 -3.650 -2.413 -0.160 H14 2G3 55 2G6 H15 H15 H 0 1 N N N 9.077 -42.715 2.760 -5.286 -2.220 1.693 H15 2G3 56 2G6 H16 H16 H 0 1 N N N 7.651 -41.727 2.293 -6.438 -1.425 0.593 H16 2G3 57 2G6 H23 H23 H 0 1 N N N 6.380 -45.123 1.829 -5.766 -3.088 -1.895 H17 2G3 58 2G6 H24 H24 H 0 1 N N N 6.558 -43.488 1.107 -6.944 -4.389 -1.601 H18 2G3 59 2G6 H25 H25 H 0 1 N N N 8.009 -44.511 1.384 -7.406 -2.691 -1.330 H19 2G3 60 2G6 H20 H20 H 0 1 N N N 5.897 -42.785 4.704 -4.638 -4.603 1.313 H20 2G3 61 2G6 H21 H21 H 0 1 N N N 5.357 -42.474 3.019 -5.328 -5.505 -0.058 H21 2G3 62 2G6 H22 H22 H 0 1 N N N 5.147 -44.105 3.744 -4.149 -4.205 -0.351 H22 2G3 63 2G6 H17 H17 H 0 1 N N N 7.912 -44.253 5.117 -8.093 -3.251 1.006 H23 2G3 64 2G6 H18 H18 H 0 1 N N N 7.139 -45.558 4.155 -7.631 -4.949 0.735 H24 2G3 65 2G6 H19 H19 H 0 1 N N N 8.781 -44.975 3.721 -6.941 -4.046 2.106 H25 2G3 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 2G6 C21 C19 SING N N 1 2G6 C19 C20 SING N N 2 2G6 C19 C18 SING N N 3 2G6 C28 C27 SING N N 4 2G6 C18 C17 SING N N 5 2G6 C26 C27 SING N N 6 2G6 C26 C25 SING N N 7 2G6 C27 C30 SING N N 8 2G6 C27 C29 SING N N 9 2G6 C17 C22 SING N N 10 2G6 C17 N16 SING N N 11 2G6 C22 O23 DOUB N N 12 2G6 C22 N24 SING N N 13 2G6 N24 C25 SING N N 14 2G6 N16 P13 SING N N 15 2G6 P13 O14 DOUB N N 16 2G6 P13 O15 SING N N 17 2G6 P13 C12 SING N N 18 2G6 C12 N11 SING N N 19 2G6 N11 C9 SING N N 20 2G6 O10 C9 DOUB N N 21 2G6 C9 O8 SING N N 22 2G6 O8 C7 SING N N 23 2G6 C5 C4 DOUB Y N 24 2G6 C5 C6 SING Y N 25 2G6 C7 C6 SING N N 26 2G6 C4 C3 SING Y N 27 2G6 C6 C1 DOUB Y N 28 2G6 C3 C2 DOUB Y N 29 2G6 C1 C2 SING Y N 30 2G6 N16 H1 SING N N 31 2G6 C17 H2 SING N N 32 2G6 C18 H3 SING N N 33 2G6 C18 H4 SING N N 34 2G6 C19 H5 SING N N 35 2G6 C20 H6 SING N N 36 2G6 C20 H7 SING N N 37 2G6 C20 H8 SING N N 38 2G6 C21 H9 SING N N 39 2G6 C21 H10 SING N N 40 2G6 C21 H11 SING N N 41 2G6 N24 H12 SING N N 42 2G6 C25 H13 SING N N 43 2G6 C25 H14 SING N N 44 2G6 C26 H15 SING N N 45 2G6 C26 H16 SING N N 46 2G6 C29 H17 SING N N 47 2G6 C29 H18 SING N N 48 2G6 C29 H19 SING N N 49 2G6 C30 H20 SING N N 50 2G6 C30 H21 SING N N 51 2G6 C30 H22 SING N N 52 2G6 C28 H23 SING N N 53 2G6 C28 H24 SING N N 54 2G6 C28 H25 SING N N 55 2G6 O15 H26 SING N N 56 2G6 C12 H27 SING N N 57 2G6 C12 H28 SING N N 58 2G6 C7 H29 SING N N 59 2G6 C7 H30 SING N N 60 2G6 C1 H31 SING N N 61 2G6 C2 H32 SING N N 62 2G6 C3 H33 SING N N 63 2G6 C4 H34 SING N N 64 2G6 C5 H35 SING N N 65 2G6 N11 H36 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 2G6 SMILES ACDLabs 12.01 "O=C(NCCC(C)(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C" 2G6 InChI InChI 1.03 "InChI=1S/C21H36N3O5P/c1-16(2)13-18(19(25)22-12-11-21(3,4)5)24-30(27,28)15-23-20(26)29-14-17-9-7-6-8-10-17/h6-10,16,18H,11-15H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t18-/m0/s1" 2G6 InChIKey InChI 1.03 TXSGDQAWMSICEP-SFHVURJKSA-N 2G6 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C" 2G6 SMILES CACTVS 3.385 "CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCCC(C)(C)C" 2G6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)NCCC(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O" 2G6 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NCCC(C)(C)C)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 2G6 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide" 2G6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-1-(3,3-dimethylbutylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic 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 2G6 "Create component" 2013-10-11 RCSB 2G6 "Modify synonyms" 2013-11-12 RCSB 2G6 "Initial release" 2014-04-02 RCSB 2G6 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2G6 _pdbx_chem_comp_synonyms.name "N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(3,3-dimethylbutyl)-L-leucinamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##