Chemical Components in the PDB

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UBS : Summary

Code

UBS

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine
OpenEye OEToolkits 1.7.2 (2S)-3-methyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid

Formula

C20 H32 N3 O7 P

Formal charge

0

Molecular weight

457.458 Da

SMILES

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

IUPAC InChI

InChI=1S/C20H32N3O7P/c1-13(2)10-16(18(24)22-17(14(3)4)19(25)26)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1

IUPAC InChI key

VYQPALSHFDHUJW-IRXDYDNUSA-N

Has sub-components

PHQ , PGL , LEU , VAL
UBS

wwPDB Information

Atom count

63 (31 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