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- ChemComp-LKT: 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: LKT
NameName: 2-chloranyl-6-[(3~{S})-3-[(1~{S})-2-cyano-1-[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]benzenecarbonitrile

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Chemical information

Composition
Formula: C23H19ClN8 / Number of atoms: 51 / Formula weight: 442.904 / Formal charge: 0
Others

6sm8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LKT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SM8
History
Create componentAug 21, 2019
Initial releaseApr 29, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Clc1cccc(N2CC[CH](C2)[CH](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C#N)N2CCC(C2)C(CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4ncnc5[nH]ccc45)c1C#N
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)C#N)N2CC[C@@H](C2)[C@H](CC#N)n3cc(cn3)c4c5cc[nH]c5ncn4

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InChI

InChI 1.03InChI=1S/C23H19ClN8/c24-19-2-1-3-21(18(19)10-26)31-9-6-15(12-31)20(4-7-25)32-13-16(11-30-32)22-17-5-8-27-23(17)29-14-28-22/h1-3,5,8,11,13-15,20H,4,6,9,12H2,(H,27,28,29)/t15-,20-/m0/s1

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InChIKey

InChI 1.03BKUZTJNOISYCFG-YWZLYKJASA-N

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PDB entries

Showing all 1 items

PDB-6sm8:
Human jak1 kinase domain in complex with inhibitor

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