Chemical Components in the PDB

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1VJ : Summary

Code

1VJ

One-letter code

X

Molecule name

ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl {3-[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy}acetate
OpenEye OEToolkits 1.9.2 ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate

Formula

C13 H13 N3 O5

Formal charge

0

Molecular weight

291.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cccc(OCC(=O)OCC)c1)c2nonc2N
SMILES CACTVS 3.385 CCOC(=O)COc1cccc(c1)C(=O)c2nonc2N
SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)COc1cccc(c1)C(=O)c2c(non2)N
Canonical SMILES CACTVS 3.385 CCOC(=O)COc1cccc(c1)C(=O)c2nonc2N
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)COc1cccc(c1)C(=O)c2c(non2)N

IUPAC InChI

InChI=1S/C13H13N3O5/c1-2-19-10(17)7-20-9-5-3-4-8(6-9)12(18)11-13(14)16-21-15-11/h3-6H,2,7H2,1H3,(H2,14,16)

IUPAC InChI key

NZZKZVXNXRENSN-UHFFFAOYSA-N
1VJ

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-20

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned