Chemical Components in the PDB

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VK2 : Summary

Code

VK2

One-letter code

X

Molecule name

4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxadiazol-2-yl]-3-methyl-phenyl]-2,5-dimethyl-pyrazole-3-carbonitrile

Formula

C24 H22 N8 O

Formal charge

0

Molecular weight

438.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5c(nn(c5C#N)C)C
Canonical SMILES CACTVS 3.385 CN(Cc1ccc2nccn2c1)c3oc(nn3)c4ccc(cc4C)c5c(C)nn(C)c5C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1c2nnc(o2)N(C)Cc3ccc4nccn4c3)c5c(nn(c5C#N)C)C

IUPAC InChI

InChI=1S/C24H22N8O/c1-15-11-18(22-16(2)29-31(4)20(22)12-25)6-7-19(15)23-27-28-24(33-23)30(3)13-17-5-8-21-26-9-10-32(21)14-17/h5-11,14H,13H2,1-4H3

IUPAC InChI key

LOJVVUQLHLHRMD-UHFFFAOYSA-N
VK2

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-20

Last modified at

2021-09-10

Status

Released

Obsoleted

Not Assigned