Chemical Components in the PDB

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XRO : Summary

Code

XRO

One-letter code

X

Molecule name

5-{2-[4-(cyanomethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Systematic names

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

Formula

C15 H13 N3 O4

Formal charge

0

Molecular weight

299.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccc(cc2)CC#N
SMILES CACTVS 3.370 OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N
Canonical SMILES CACTVS 3.370 OC(=O)C1=C(CCc2ccc(CC#N)cc2)C(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCC2=C(NC(=O)NC2=O)C(=O)O)CC#N

IUPAC InChI

InChI=1S/C15H13N3O4/c16-8-7-10-3-1-9(2-4-10)5-6-11-12(14(20)21)17-15(22)18-13(11)19/h1-4H,5-7H2,(H,20,21)(H2,17,18,19,22)

IUPAC InChI key

HLSGPFKGIFERQZ-UHFFFAOYSA-N
XRO

wwPDB Information

Atom count

35 (22 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