data_2G7 # _chem_comp.id 2G7 _chem_comp.name "P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-1-(isobutylamino)-4-methyl-1-oxopentan-2-yl)phosphonamidic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H32 N3 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-methylpropyl)-L-leucinamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-11 _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 413.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2G7 _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 4MTW _chem_comp.pdbx_subcomponent_list "PHQ PGL LEU IBN" _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 2G7 C7 C7 C 0 1 N N N 13.624 41.609 -11.005 -5.125 1.219 -0.098 C7 PHQ 1 2G7 C6 C6 C 0 1 Y N N 15.005 41.194 -11.443 -6.456 0.796 0.468 C6 PHQ 2 2G7 C1 C1 C 0 1 Y N N 15.173 40.633 -12.709 -7.555 0.683 -0.362 C1 PHQ 3 2G7 C2 C2 C 0 1 Y N N 16.434 40.230 -13.147 -8.776 0.294 0.158 C2 PHQ 4 2G7 C3 C3 C 0 1 Y N N 17.548 40.398 -12.323 -8.897 0.019 1.507 C3 PHQ 5 2G7 C4 C4 C 0 1 Y N N 17.390 40.969 -11.062 -7.797 0.132 2.336 C4 PHQ 6 2G7 C5 C5 C 0 1 Y N N 16.126 41.367 -10.619 -6.575 0.515 1.816 C5 PHQ 7 2G7 C9 C9 C 0 1 N N N 12.529 40.899 -8.896 -3.166 0.251 -1.059 C9 PHQ 8 2G7 O10 O10 O 0 1 N N N 12.014 41.991 -8.704 -2.732 1.381 -1.164 O10 PHQ 9 2G7 O8 O8 O 0 1 N N N 13.056 40.612 -10.120 -4.385 0.045 -0.525 O8 PHQ 10 2G7 N11 N11 N 0 1 N N N 12.607 39.955 -7.917 -2.427 -0.796 -1.475 N PGL 11 2G7 C12 C12 C 0 1 N N N 11.979 40.147 -6.615 -1.100 -0.572 -2.055 C PGL 12 2G7 P13 P13 P 0 1 N N N 11.523 38.487 -5.994 0.168 -0.750 -0.758 P PGL 13 2G7 O14 O14 O 0 1 N N N 10.162 38.088 -6.557 -0.077 0.243 0.311 O1 PGL 14 2G7 O15 O15 O 0 1 N N N 12.649 37.524 -6.188 0.098 -2.234 -0.139 O2 PGL 15 2G7 N16 N16 N 0 1 N N N 11.319 38.878 -4.315 1.692 -0.492 -1.425 N LEU 16 2G7 C17 C17 C 0 1 N N S 10.100 38.418 -3.604 2.731 -0.515 -0.387 CA LEU 17 2G7 C22 C22 C 0 1 N N N 8.886 39.310 -3.851 3.809 0.480 -0.733 C LEU 18 2G7 O23 O23 O 0 1 N N N 7.754 38.847 -3.882 3.860 0.956 -1.847 O LEU 19 2G7 C18 C18 C 0 1 N N N 10.443 38.429 -2.119 3.339 -1.917 -0.305 CB LEU 20 2G7 C19 C19 C 0 1 N N N 9.329 37.919 -1.194 4.318 -1.980 0.869 CG LEU 21 2G7 C20 C20 C 0 1 N N N 9.205 36.403 -1.318 3.548 -1.841 2.184 CD1 LEU 22 2G7 C21 C21 C 0 1 N N N 9.619 38.308 0.258 5.053 -3.322 0.849 CD2 LEU 23 2G7 C28 C28 C 0 1 N N N 8.632 42.474 -1.797 7.425 0.837 1.362 C4 IBN 24 2G7 C26 C26 C 0 1 N N N 8.335 42.855 -3.248 6.603 2.102 1.109 C2 IBN 25 2G7 C29 C29 C 0 1 N N N 7.120 43.782 -3.297 7.544 3.277 0.841 C3 IBN 26 2G7 C25 C25 C 0 1 N N N 8.136 41.649 -4.191 5.697 1.887 -0.105 C1 IBN 27 2G7 N24 N24 N 0 1 N N N 9.170 40.647 -4.001 4.717 0.840 0.196 N IBN 28 2G7 H25 H25 H 0 1 N N N 13.685 42.571 -10.476 -5.286 1.877 -0.952 H25 PHQ 29 2G7 H26 H26 H 0 1 N N N 12.980 41.718 -11.890 -4.556 1.748 0.666 H26 PHQ 30 2G7 H27 H27 H 0 1 N N N 14.318 40.510 -13.357 -7.461 0.898 -1.416 H27 PHQ 31 2G7 H28 H28 H 0 1 N N N 16.549 39.787 -14.125 -9.636 0.207 -0.491 H28 PHQ 32 2G7 H29 H29 H 0 1 N N N 18.526 40.087 -12.661 -9.851 -0.283 1.913 H29 PHQ 33 2G7 H30 H30 H 0 1 N N N 18.250 41.105 -10.423 -7.892 -0.083 3.391 H30 PHQ 34 2G7 H31 H31 H 0 1 N N N 16.012 41.809 -9.640 -5.715 0.599 2.464 H31 PHQ 35 2G7 H32 H32 H 0 1 N N N 13.108 39.108 -8.096 -2.773 -1.698 -1.391 HN1 PGL 36 2G7 H23 H23 H 0 1 N N N 12.684 40.629 -5.922 -0.920 -1.303 -2.843 H1 PGL 37 2G7 H24 H24 H 0 1 N N N 11.080 40.773 -6.717 -1.052 0.433 -2.475 H2 PGL 38 2G7 H22 H22 H 0 1 N N N 12.336 36.761 -6.660 0.323 -2.934 -0.767 HO2 PGL 39 2G7 H1 H1 H 0 1 N N N 12.103 38.493 -3.829 1.889 -1.167 -2.149 H LEU 40 2G7 H2 H2 H 0 1 N N N 9.859 37.389 -3.910 2.290 -0.253 0.575 HA LEU 41 2G7 H3 H3 H 0 1 N N N 11.329 37.795 -1.968 2.545 -2.649 -0.156 HB2 LEU 42 2G7 H4 H4 H 0 1 N N N 10.679 39.464 -1.831 3.868 -2.139 -1.231 HB3 LEU 43 2G7 H5 H5 H 0 1 N N N 8.378 38.379 -1.500 5.041 -1.169 0.784 HG LEU 44 2G7 H6 H6 H 0 1 N N N 8.406 36.044 -0.653 4.251 -1.812 3.016 HD11 LEU 45 2G7 H7 H7 H 0 1 N N N 8.963 36.139 -2.358 2.965 -0.920 2.168 HD12 LEU 46 2G7 H8 H8 H 0 1 N N N 10.158 35.933 -1.033 2.878 -2.692 2.304 HD13 LEU 47 2G7 H9 H9 H 0 1 N N N 8.812 37.935 0.906 5.602 -3.421 -0.088 HD21 LEU 48 2G7 H10 H10 H 0 1 N N N 10.576 37.865 0.572 5.750 -3.367 1.685 HD22 LEU 49 2G7 H11 H11 H 0 1 N N N 9.678 39.403 0.339 4.330 -4.134 0.934 HD23 LEU 50 2G7 H19 H19 H 0 1 N N N 8.759 43.387 -1.196 6.755 -0.001 1.553 H41 IBN 51 2G7 H20 H20 H 0 1 N N N 7.795 41.884 -1.394 8.037 0.620 0.486 H42 IBN 52 2G7 H21 H21 H 0 1 N N N 9.555 41.877 -1.756 8.071 0.990 2.227 H43 IBN 53 2G7 H15 H15 H 0 1 N N N 9.199 43.424 -3.623 5.991 2.319 1.984 H2 IBN 54 2G7 H16 H16 H 0 1 N N N 7.280 44.634 -2.620 8.156 3.061 -0.035 H31 IBN 55 2G7 H17 H17 H 0 1 N N N 6.982 44.151 -4.324 6.958 4.179 0.660 H32 IBN 56 2G7 H18 H18 H 0 1 N N N 6.223 43.228 -2.983 8.190 3.431 1.706 H33 IBN 57 2G7 H13 H13 H 0 1 N N N 8.167 42.001 -5.233 5.177 2.815 -0.340 H11 IBN 58 2G7 H14 H14 H 0 1 N N N 7.156 41.194 -3.987 6.301 1.583 -0.960 H12 IBN 59 2G7 H12 H12 H 0 1 N N N 10.126 40.941 -3.978 4.721 0.407 1.064 HN1 IBN 60 # # 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 2G7 C2 C1 DOUB Y N 1 2G7 C2 C3 SING Y N 2 2G7 C1 C6 SING Y N 3 2G7 C3 C4 DOUB Y N 4 2G7 C6 C7 SING N N 5 2G7 C6 C5 DOUB Y N 6 2G7 C4 C5 SING Y N 7 2G7 C7 O8 SING N N 8 2G7 O8 C9 SING N N 9 2G7 C9 O10 DOUB N N 10 2G7 C9 N11 SING N N 11 2G7 N11 C12 SING N N 12 2G7 C12 P13 SING N N 13 2G7 O14 P13 DOUB N N 14 2G7 O15 P13 SING N N 15 2G7 P13 N16 SING N N 16 2G7 N16 C17 SING N N 17 2G7 C25 N24 SING N N 18 2G7 C25 C26 SING N N 19 2G7 N24 C22 SING N N 20 2G7 O23 C22 DOUB N N 21 2G7 C22 C17 SING N N 22 2G7 C17 C18 SING N N 23 2G7 C29 C26 SING N N 24 2G7 C26 C28 SING N N 25 2G7 C18 C19 SING N N 26 2G7 C20 C19 SING N N 27 2G7 C19 C21 SING N N 28 2G7 N16 H1 SING N N 29 2G7 C17 H2 SING N N 30 2G7 C18 H3 SING N N 31 2G7 C18 H4 SING N N 32 2G7 C19 H5 SING N N 33 2G7 C20 H6 SING N N 34 2G7 C20 H7 SING N N 35 2G7 C20 H8 SING N N 36 2G7 C21 H9 SING N N 37 2G7 C21 H10 SING N N 38 2G7 C21 H11 SING N N 39 2G7 N24 H12 SING N N 40 2G7 C25 H13 SING N N 41 2G7 C25 H14 SING N N 42 2G7 C26 H15 SING N N 43 2G7 C29 H16 SING N N 44 2G7 C29 H17 SING N N 45 2G7 C29 H18 SING N N 46 2G7 C28 H19 SING N N 47 2G7 C28 H20 SING N N 48 2G7 C28 H21 SING N N 49 2G7 O15 H22 SING N N 50 2G7 C12 H23 SING N N 51 2G7 C12 H24 SING N N 52 2G7 C7 H25 SING N N 53 2G7 C7 H26 SING N N 54 2G7 C1 H27 SING N N 55 2G7 C2 H28 SING N N 56 2G7 C3 H29 SING N N 57 2G7 C4 H30 SING N N 58 2G7 C5 H31 SING N N 59 2G7 N11 H32 SING N N 60 # # 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 2G7 SMILES ACDLabs 12.01 "O=C(NCC(C)C)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C" 2G7 InChI InChI 1.03 "InChI=1S/C19H32N3O5P/c1-14(2)10-17(18(23)20-11-15(3)4)22-28(25,26)13-21-19(24)27-12-16-8-6-5-7-9-16/h5-9,14-15,17H,10-13H2,1-4H3,(H,20,23)(H,21,24)(H2,22,25,26)/t17-/m0/s1" 2G7 InChIKey InChI 1.03 CPLUMPZGNQOEMH-KRWDZBQOSA-N 2G7 SMILES_CANONICAL CACTVS 3.385 "CC(C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1" 2G7 SMILES CACTVS 3.385 "CC(C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1" 2G7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)C[C@@H](C(=O)NCC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O" 2G7 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)CC(C(=O)NCC(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 2G7 "SYSTEMATIC NAME" ACDLabs 12.01 "N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-methylpropyl)-L-leucinamide" 2G7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2S)-4-methyl-1-(2-methylpropylamino)-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 2G7 "Create component" 2013-10-11 RCSB 2G7 "Modify synonyms" 2013-11-12 RCSB 2G7 "Initial release" 2014-04-02 RCSB 2G7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 2G7 _pdbx_chem_comp_synonyms.name "N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-(2-methylpropyl)-L-leucinamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##