Chemical Components in the PDB

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0MB : Summary

Code

0MB

One-letter code

X

Molecule name

1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
OpenEye OEToolkits 1.9.2 5-(1,4-diazepan-1-yl)-3-phenyl-1,2,4-thiadiazole

Formula

C13 H16 N4 S

Formal charge

0

Molecular weight

260.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(snc1c2ccccc2)N3CCCNCC3
SMILES CACTVS 3.385 C1CNCCN(C1)c2snc(n2)c3ccccc3
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2nc(sn2)N3CCCNCC3
Canonical SMILES CACTVS 3.385 C1CNCCN(C1)c2snc(n2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2nc(sn2)N3CCCNCC3

IUPAC InChI

InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2

IUPAC InChI key

IENGAZSTLAONAR-UHFFFAOYSA-N
0MB

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-06

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned