Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

W7L : Summary

Code

W7L

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H16 N2 O5

Formal charge

0

Molecular weight

340.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3c2ccc(OC)cc2ccc3
SMILES CACTVS 3.370 COc1ccc2c(CCC3=C(NC(=O)NC3=O)C(O)=O)cccc2c1
SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O
Canonical SMILES CACTVS 3.370 COc1ccc2c(CCC3=C(NC(=O)NC3=O)C(O)=O)cccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)cccc2CCC3=C(NC(=O)NC3=O)C(=O)O

IUPAC InChI

InChI=1S/C18H16N2O5/c1-25-12-6-8-13-10(3-2-4-11(13)9-12)5-7-14-15(17(22)23)19-18(24)20-16(14)21/h2-4,6,8-9H,5,7H2,1H3,(H,22,23)(H2,19,20,21,24)

IUPAC InChI key

CSSYHNZLIDJJBE-UHFFFAOYSA-N
W7L

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-12

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned