Chemical Components in the PDB

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UB2 : Summary

Code

UB2

One-letter code

X

Molecule name

N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-alanyl-L-leucine

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-alanyl-L-leucine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-2-[(hydroxy-(phenylmethoxycarbonylaminomethyl)phosphoryl)amino]propanoyl]amino]-4-methyl-pentanoic acid

Formula

C18 H28 N3 O7 P

Formal charge

0

Molecular weight

429.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)C)CC(C)C
SMILES CACTVS 3.341 CC(C)C[CH](NC(=O)[CH](C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)CC(C(=O)O)NC(=O)C(C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.341 CC(C)C[C@H](NC(=O)[C@H](C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C)N[P@](=O)(CNC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C18H28N3O7P/c1-12(2)9-15(17(23)24)20-16(22)13(3)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27)/t13-,15-/m0/s1

IUPAC InChI key

RFIATXCLWWIOFV-ZFWWWQNUSA-N

Has sub-components

 PHQ , PGL , ALA , LEU
UB2

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-02-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned