Chemical Components in the PDB

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8LY : Summary

Code

8LY

One-letter code

X

Molecule name

N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
OpenEye OEToolkits 2.0.6 ~{N}-[2-(5-chloranyl-2-fluoranyl-phenyl)pyridin-4-yl]-2-(piperidin-4-ylmethyl)pyrazolo[4,3-b]pyridin-7-amine

Formula

C23 H22 Cl F N6

Formal charge

0

Molecular weight

436.912 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5
SMILES CACTVS 3.385 Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)c2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(Cl)cc1c2cc(Nc3ccnc4cn(CC5CCNCC5)nc34)ccn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)c2cc(ccn2)Nc3ccnc4c3nn(c4)CC5CCNCC5)F

IUPAC InChI

InChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29)

IUPAC InChI key

QZJHLQYMHQMSIQ-UHFFFAOYSA-N
8LY

wwPDB Information

Atom count

53 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-15

Last modified at

2017-04-07

Status

Released

Obsoleted

Not Assigned