Chemical Components in the PDB

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3H7 : Summary

Code

3H7

One-letter code

X

Molecule name

4,6-difluoro-1,3-benzothiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4,6-difluoro-1,3-benzothiazol-2-amine
OpenEye OEToolkits 1.9.2 4,6-bis(fluoranyl)-1,3-benzothiazol-2-amine

Formula

C7 H4 F2 N2 S

Formal charge

0

Molecular weight

186.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(F)cc2sc(nc12)N
SMILES CACTVS 3.385 Nc1sc2cc(F)cc(F)c2n1
SMILES OpenEye OEToolkits 1.9.2 c1c(cc2c(c1F)nc(s2)N)F
Canonical SMILES CACTVS 3.385 Nc1sc2cc(F)cc(F)c2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1c(cc2c(c1F)nc(s2)N)F

IUPAC InChI

InChI=1S/C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)

IUPAC InChI key

DDKKXSCVPKDRRS-UHFFFAOYSA-N
3H7

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-19

Last modified at

2015-04-03

Status

Released

Obsoleted

Not Assigned