Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5SZ : Summary

Code

5SZ

One-letter code

X

Molecule name

6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one

Formula

C20 H15 F N6 O2

Formal charge

0

Molecular weight

390.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
SMILES OpenEye OEToolkits 2.0.4 Cc1cc(on1)c2cc(c3nnc(n3c2)C(C)N4C=Cc5c(cccn5)C4=O)F
Canonical SMILES CACTVS 3.385 C[C@@H](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1cc(on1)c2cc(c3nnc(n3c2)[C@@H](C)N4C=Cc5c(cccn5)C4=O)F

IUPAC InChI

InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1

IUPAC InChI key

MUXVJMKIENAXGE-GFCCVEGCSA-N
5SZ

wwPDB Information

Atom count

44 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-25

Last modified at

2016-02-05

Status

Released

Obsoleted

Not Assigned