Chemical Components in the PDB

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JWK : Summary

Code

JWK

One-letter code

X

Molecule name

2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[8-azanyl-2-(2-fluoranylpyridin-4-yl)-1,7-naphthyridin-5-yl]propan-2-ol

Formula

C16 H15 F N4 O

Formal charge

0

Molecular weight

298.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1cnc(c2c1ccc(n2)c3ccnc(c3)F)N)O
Canonical SMILES CACTVS 3.385 CC(C)(O)c1cnc(N)c2nc(ccc12)c3ccnc(F)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(c1cnc(c2c1ccc(n2)c3ccnc(c3)F)N)O

IUPAC InChI

InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20)

IUPAC InChI key

XVUSMHCLFMFBQR-UHFFFAOYSA-N
JWK

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-05

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned