Chemical Components in the PDB

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49B : Summary

Code

49B

One-letter code

X

Molecule name

5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
OpenEye OEToolkits 1.9.2 5-(2-azanyl-5-quinolin-3-yl-pyridin-3-yl)-3H-1,3,4-oxadiazole-2-thione

Formula

C16 H11 N5 O S

Formal charge

0

Molecular weight

321.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C1OC(=NN1)c4c(ncc(c2cc3ccccc3nc2)c4)N
SMILES CACTVS 3.385 Nc1ncc(cc1C2=NNC(=S)O2)c3cnc4ccccc4c3
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cc(cn2)c3cc(c(nc3)N)C4=NNC(=S)O4
Canonical SMILES CACTVS 3.385 Nc1ncc(cc1C2=NNC(=S)O2)c3cnc4ccccc4c3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)cc(cn2)c3cc(c(nc3)N)C4=NNC(=S)O4

IUPAC InChI

InChI=1S/C16H11N5OS/c17-14-12(15-20-21-16(23)22-15)6-11(8-19-14)10-5-9-3-1-2-4-13(9)18-7-10/h1-8H,(H2,17,19)(H,21,23)

IUPAC InChI key

BIPBSLWNCVJIOQ-UHFFFAOYSA-N
49B

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-16

Last modified at

2015-05-01

Status

Released

Obsoleted

Not Assigned