Chemical Components in the PDB

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VBP : Summary

Code

VBP

One-letter code

X

Molecule name

4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid

Synonyms

(S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrimidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid
OpenEye OEToolkits 1.5.0 4-[[3-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]-2,6-dioxo-pyrimidin-1-yl]methyl]benzoic acid

Formula

C15 H15 N3 O6

Formal charge

0

Molecular weight

333.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)CN2C(=O)C=CN(C2=O)CC(N)C(=O)O
SMILES CACTVS 3.341 N[CH](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.341 N[C@H](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CN2C(=O)C=CN(C2=O)C[C@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-1-3-10(4-2-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m1/s1

IUPAC InChI key

XLRLZPOBHPIDFX-LLVKDONJSA-N
VBP

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned