Chemical Components in the PDB

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UBY : Summary

Code

UBY

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-alanine
OpenEye OEToolkits 1.7.2 (2S)-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid

Formula

C18 H28 N3 O7 P

Formal charge

0

Molecular weight

429.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C
SMILES CACTVS 3.370 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CC(C)CC(C(=O)NC(C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C18H28N3O7P/c1-12(2)9-15(16(22)20-13(3)17(23)24)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

DVNAMUNBHDIPLR-ZFWWWQNUSA-N

Has sub-components

 PHQ , PGL , LEU , ALA
UBY

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

2011-08-03

Last modified at

2012-07-27

Status

Released

Obsoleted

Not Assigned