Chemical Components in the PDB

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5Y8 : Summary

Code

5Y8

One-letter code

X

Molecule name

8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 8-[2-azanyl-3-chloranyl-5-(1-methylindazol-5-yl)pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

Formula

C21 H23 Cl N6 O

Formal charge

0

Molecular weight

410.9 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4
SMILES OpenEye OEToolkits 2.0.4 Cn1c2ccc(cc2cn1)c3cnc(c(c3N4CCC5(CCNC5=O)CC4)Cl)N
Canonical SMILES CACTVS 3.385 Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4
Canonical SMILES OpenEye OEToolkits 2.0.4 Cn1c2ccc(cc2cn1)c3cnc(c(c3N4CCC5(CCNC5=O)CC4)Cl)N

IUPAC InChI

InChI=1S/C21H23ClN6O/c1-27-16-3-2-13(10-14(16)11-26-27)15-12-25-19(23)17(22)18(15)28-8-5-21(6-9-28)4-7-24-20(21)29/h2-3,10-12H,4-9H2,1H3,(H2,23,25)(H,24,29)

IUPAC InChI key

VPJXPDLMACOGIZ-UHFFFAOYSA-N
5Y8

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-05

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned