Chemical Components in the PDB

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V0L : Summary

Code

V0L

One-letter code

X

Molecule name

volitinib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazine

Formula

C17 H15 N9

Formal charge

0

Molecular weight

345.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
SMILES OpenEye OEToolkits 2.0.5 CC(c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3
Canonical SMILES CACTVS 3.385 C[C@H](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@@H](c1ccc2nccn2c1)n3c4c(ncc(n4)c5cnn(c5)C)nn3

IUPAC InChI

InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1

IUPAC InChI key

XYDNMOZJKOGZLS-NSHDSACASA-N
V0L

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-17

Last modified at

2017-11-24

Status

Released

Obsoleted

Not Assigned