Chemical Components in the PDB

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GQS : Summary

Code

GQS

One-letter code

X

Molecule name

N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
OpenEye OEToolkits 2.0.6 ~{N}-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine

Formula

C9 H8 F N3 S

Formal charge

0

Molecular weight

209.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2nc(Nc1cccc(c1)F)sc2C
SMILES CACTVS 3.385 Cc1sc(Nc2cccc(F)c2)nn1
SMILES OpenEye OEToolkits 2.0.6 Cc1nnc(s1)Nc2cccc(c2)F
Canonical SMILES CACTVS 3.385 Cc1sc(Nc2cccc(F)c2)nn1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nnc(s1)Nc2cccc(c2)F

IUPAC InChI

InChI=1S/C9H8FN3S/c1-6-12-13-9(14-6)11-8-4-2-3-7(10)5-8/h2-5H,1H3,(H,11,13)

IUPAC InChI key

YJCLSQDDYPKKDX-UHFFFAOYSA-N
GQS

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-31

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned