Chemical Components in the PDB

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OF6 : Summary

Code

OF6

One-letter code

X

Molecule name

1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine

Synonyms

1-(2-(3-chlorophenyl)thiazol-4-yl)-N-methylmethanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine

Formula

C11 H11 Cl N2 S

Formal charge

0

Molecular weight

238.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCc1csc(n1)c2cccc(Cl)c2
SMILES OpenEye OEToolkits 3.1.0.0 CNCc1csc(n1)c2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 CNCc1csc(n1)c2cccc(Cl)c2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CNCc1csc(n1)c2cccc(c2)Cl

IUPAC InChI

InChI=1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3

IUPAC InChI key

YHQACXKNKUPSSA-UHFFFAOYSA-N
OF6

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-06

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned