Chemical Components in the PDB

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AWF : Summary

Code

AWF

One-letter code

X

Molecule name

2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[5-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol
OpenEye OEToolkits 1.9.2 2-[5-[6-azanyl-5-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]propan-2-ol

Formula

C22 H23 F N6 O2 S

Formal charge

0

Molecular weight

454.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)C)cnc4N)C
SMILES CACTVS 3.385 C[CH](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4
SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)C(C)(C)O)c3cc(F)ccc3n4nccn4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(sc(n1)C(C)(C)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F

IUPAC InChI

InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1

IUPAC InChI key

ZRJMPUZTCOUGJH-CYBMUJFWSA-N
AWF

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-28

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned