Chemical Components in the PDB

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01U : Summary

Code

01U

One-letter code

X

Molecule name

1,3-benzothiazole-2,6-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-benzothiazole-2,6-diamine
OpenEye OEToolkits 1.7.0 1,3-benzothiazole-2,6-diamine

Formula

C7 H7 N3 S

Formal charge

0

Molecular weight

165.216 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c2ccc(cc2sc1N)N
SMILES CACTVS 3.370 Nc1sc2cc(N)ccc2n1
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1N)sc(n2)N
Canonical SMILES CACTVS 3.370 Nc1sc2cc(N)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1N)sc(n2)N

IUPAC InChI

InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,8H2,(H2,9,10)

IUPAC InChI key

HYBCFWFWKXJYFT-UHFFFAOYSA-N

Is part of

165
01U

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-24

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned