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- ChemComp-8TK: 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]th... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8TK
NameName: 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C21H18N6OS / Number of atoms: 47 / Formula weight: 402.472 / Formal charge: 0
Others

5ncy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8TK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NCY
History
Create componentMar 7, 2017
Initial releaseJun 21, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 3.385C[CH](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4
OpenEye OEToolkits 2.0.6CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)C(C)Nc4c(c(ncn4)N)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1ncnc(N)c1C#N)C2=C(C(=O)N3C(=CSC3=C2)C)c4ccccc4
OpenEye OEToolkits 2.0.6CC1=CSC2=CC(=C(C(=O)N12)c3ccccc3)[C@H](C)Nc4c(c(ncn4)N)C#N

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InChI

InChI 1.03InChI=1S/C21H18N6OS/c1-12-10-29-17-8-15(13(2)26-20-16(9-22)19(23)24-11-25-20)18(21(28)27(12)17)14-6-4-3-5-7-14/h3-8,10-11,13H,1-2H3,(H3,23,24,25,26)/t13-/m0/s1

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InChIKey

InChI 1.03XLCBQUCCOPILIO-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-5ncy:
mPI3Kd IN COMPLEX WITH inh1

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