Chemical Components in the PDB

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W83 : Summary

Code

W83

One-letter code

X

Molecule name

5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits 1.7.6 5-[2-[7-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-bis(oxidanylidene)-1H-pyrimidine-6-carboxylic acid

Formula

C19 H18 N2 O6

Formal charge

0

Molecular weight

370.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(OCOC)ccc2cc3
SMILES CACTVS 3.370 COCOc1ccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc2c1
SMILES OpenEye OEToolkits 1.7.6 COCOc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O
Canonical SMILES CACTVS 3.370 COCOc1ccc2ccc(CCC3=C(NC(=O)NC3=O)C(O)=O)cc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COCOc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=O)O

IUPAC InChI

InChI=1S/C19H18N2O6/c1-26-10-27-14-6-5-12-4-2-11(8-13(12)9-14)3-7-15-16(18(23)24)20-19(25)21-17(15)22/h2,4-6,8-9H,3,7,10H2,1H3,(H,23,24)(H2,20,21,22,25)

IUPAC InChI key

YZUWJJNBVMZPLF-UHFFFAOYSA-N
W83

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-18

Last modified at

2014-04-04

Status

Released

Obsoleted

Not Assigned