Chemical Components in the PDB

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VUB : Summary

Code

VUB

One-letter code

LYG

Molecule name

2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[(4-hydroxyphenyl)methyl]-2-(3-methylbutanimidoyl)-5-oxidanyl-imidazol-1-yl]ethanoic acid

Formula

C17 H21 N3 O4

Formal charge

0

Molecular weight

331.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c(O)n1CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(=N)c1nc(c(n1CC(=O)O)O)Cc2ccc(cc2)O
Canonical SMILES CACTVS 3.385 CC(C)CC(=N)c1nc(Cc2ccc(O)cc2)c(O)n1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(/CC(C)C)\c1nc(c(n1CC(=O)O)O)Cc2ccc(cc2)O

IUPAC InChI

InChI=1S/C17H21N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,10,18,21,24H,7-9H2,1-2H3,(H,22,23)/b18-13-

IUPAC InChI key

OCWUNMVDAKROFH-AQTBWJFISA-N
VUB

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

LEU TYR GLY

Defined at

2023-04-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned