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W8U : Summary

Code

W8U

One-letter code

X

Molecule name

(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine
OpenEye OEToolkits 2.0.7 4-[3-[(2-chloranylpyridin-3-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-~{N}-(oxan-4-yl)pyrimidin-2-amine

Formula

C21 H20 Cl N7 O

Formal charge

0

Molecular weight

421.883 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ncccc1Cc1nnc2cc(ccn21)c1nc(ncc1)NC1CCOCC1
SMILES CACTVS 3.385 Clc1ncccc1Cc2nnc3cc(ccn23)c4ccnc(NC5CCOCC5)n4
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)NC5CCOCC5
Canonical SMILES CACTVS 3.385 Clc1ncccc1Cc2nnc3cc(ccn23)c4ccnc(NC5CCOCC5)n4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)Cl)Cc2nnc3n2ccc(c3)c4ccnc(n4)NC5CCOCC5

IUPAC InChI

InChI=1S/C21H20ClN7O/c22-20-15(2-1-7-23-20)13-19-28-27-18-12-14(4-9-29(18)19)17-3-8-24-21(26-17)25-16-5-10-30-11-6-16/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,24,25,26)

IUPAC InChI key

UQRPUOPKEWNJNL-UHFFFAOYSA-N
W8U

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-27

Last modified at

2024-03-22

Status

Released

Obsoleted

Not Assigned