Chemical Components in the PDB

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VSY : Summary

Code

VSY

One-letter code

X

Molecule name

(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
OpenEye OEToolkits 2.0.7 (3~{S})-1-[1-(2-azanylpyrimidin-4-yl)pyrazolo[4,3-c]pyridin-6-yl]-3-methyl-pent-1-yn-3-ol

Formula

C16 H16 N6 O

Formal charge

0

Molecular weight

308.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3
SMILES CACTVS 3.385 CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
SMILES OpenEye OEToolkits 2.0.7 CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O
Canonical SMILES CACTVS 3.385 CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O

IUPAC InChI

InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1

IUPAC InChI key

WZLQQYUWMGFXDE-INIZCTEOSA-N
VSY

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-11

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned