Chemical Components in the PDB

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0WA : Summary

Code

0WA

One-letter code

X

Molecule name

4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol
OpenEye OEToolkits 1.7.6 4-fluoranyl-2-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenol

Formula

C14 H10 F N3 O S

Formal charge

0

Molecular weight

287.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(c(O)cc1)Nc2nc(cs2)c3ccncc3
SMILES CACTVS 3.370 Oc1ccc(F)cc1Nc2scc(n2)c3ccncc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1F)Nc2nc(cs2)c3ccncc3)O
Canonical SMILES CACTVS 3.370 Oc1ccc(F)cc1Nc2scc(n2)c3ccncc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(cc1F)Nc2nc(cs2)c3ccncc3)O

IUPAC InChI

InChI=1S/C14H10FN3OS/c15-10-1-2-13(19)11(7-10)17-14-18-12(8-20-14)9-3-5-16-6-4-9/h1-8,19H,(H,17,18)

IUPAC InChI key

RMWZRYBJQMKPMA-UHFFFAOYSA-N
0WA

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-22

Last modified at

2012-08-03

Status

Released

Obsoleted

Not Assigned