Chemical Components in the PDB

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LRO : Summary

Code

LRO

One-letter code

X

Molecule name

5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2-(4-methylphenyl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[2-(4-methylphenyl)ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

Formula

C14 H14 N2 O4

Formal charge

0

Molecular weight

274.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)C
SMILES CACTVS 3.370 Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1ccc(CCC2=C(NC(=O)NC2=O)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)CCC2=C(NC(=O)NC2=O)C(=O)O

IUPAC InChI

InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20)

IUPAC InChI key

BBNOPYKTLSUCSO-UHFFFAOYSA-N
LRO

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-27

Last modified at

2013-11-22

Status

Released

Obsoleted

Not Assigned