Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

WMS : Summary

Code

WMS

One-letter code

X

Molecule name

5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
OpenEye OEToolkits 2.0.7 5-fluoranyl-~{N}-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine

Formula

C10 H10 F N3 S

Formal charge

0

Molecular weight

223.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1ncc(s1)CNc2cc(cnc2)F
SMILES CACTVS 3.385 Cc1sc(CNc2cncc(F)c2)cn1
SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(s1)CNc2cc(cnc2)F
Canonical SMILES CACTVS 3.385 Cc1sc(CNc2cncc(F)c2)cn1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(s1)CNc2cc(cnc2)F

IUPAC InChI

InChI=1S/C10H10FN3S/c1-7-13-5-10(15-7)6-14-9-2-8(11)3-12-4-9/h2-5,14H,6H2,1H3

IUPAC InChI key

SSOIKBIBPGCZFT-UHFFFAOYSA-N
WMS

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned