Chemical Components in the PDB

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W7C : Summary

Code

W7C

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2-(5-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[2-(5-methoxynaphthalen-2-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)CCc3cc2cccc(OC)c2cc3
SMILES CACTVS 3.370 COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
SMILES OpenEye OEToolkits 1.7.6 COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O
Canonical SMILES CACTVS 3.370 COc1cccc2cc(CCC3=C(NC(=O)NC3=O)C(O)=O)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cccc2c1ccc(c2)CCC3=C(NC(=O)NC3=O)C(=O)O

IUPAC InChI

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

IUPAC InChI key

SCGCODCCRGHFSO-UHFFFAOYSA-N
W7C

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