Chemical Components in the PDB

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BTO : Summary

Code

BTO

One-letter code

X

Molecule name

4-[3-(3-NITROPHENYL)-1,2,4-OXADIAZOL-5-YL]BUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
OpenEye OEToolkits 1.5.0 4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

Formula

C12 H11 N3 O5

Formal charge

0

Molecular weight

277.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc(c1)c2nc(on2)CCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCc1onc(n1)c2cccc(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[N+](=O)[O-])c2nc(on2)CCCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCc1onc(n1)c2cccc(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[N+](=O)[O-])c2nc(on2)CCCC(=O)O

IUPAC InChI

InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)

IUPAC InChI key

LQQYZJRCWBRIMW-UHFFFAOYSA-N
BTO

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned