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- ChemComp-VK2: 4-[4-[5-[imidazo[1,2-a]pyridin-6-ylmethyl(methyl)amino]-1,3,4-oxa... -

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Basic information

EntryDatabase: PDB chemical components / ID: VK2
NameName: 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

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Chemical information

Composition
Formula: C24H22N8O / Number of atoms: 55 / Formula weight: 438.484 / Formal charge: 0
Others

7olv

Type: non-polymer / PDB classification: HETAIN / Three letter code: VK2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OLV
History
Create componentMay 20, 2021
Initial releaseSep 15, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03LOJVVUQLHLHRMD-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7olv:
MerTK kinase domain with type 1.5 inhibitor containing a di-methyl, cyano pyrazole group

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