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PRD_001179

Summary
Name:P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((S)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphonamidic acid
Synonyms:N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide
Formula:C20 H34 N3 O5 P
Formal charge:0
Fomular weight:427.475
Component type:PEPTIDE-LIKE
Polymer sequences:PHQ, PGL, LEU, DCI
Non-polymer components:
BIRD class:Inhibitor
Represented as:single molecule

ProgramVersionName
ACDLabs12.01N~2~-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2-methylbutyl]-L-leucinamide
OpenEye OEToolkits1.7.6N-[(2S)-4-methyl-1-[[(2S)-2-methylbutyl]amino]-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCC(C)CC)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
InChIInChI1.03InChI=1S/C20H34N3O5P/c1-5-16(4)12-21-19(24)18(11-15(2)3)23-29(26,27)14-22-20(25)28-13-17-9-7-6-8-10-17/h6-10,15-16,18H,5,11-14H2,1-4H3,(H,21,24)(H,22,25)(H2,23,26,27)/t16-,18-/m0/s1
InChIKeyInChI1.03BHKZMZPMRWFXJX-WMZOPIPTSA-N
SMILES_CANONICALCACTVS3.385CC[C@H](C)CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
SMILESCACTVS3.385CC[CH](C)CNC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1
SMILES_CANONICALOpenEye OEToolkits1.7.6CC[C@H](C)CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
SMILESOpenEye OEToolkits1.7.6CCC(C)CNC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

221051

PDB entries from 2024-06-12

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