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- ChemComp-67T: 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 67T
NameName: 2,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C21H17ClN8O / Number of atoms: 48 / Formula weight: 432.866 / Formal charge: 0
Others

5i4u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 67T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I4U
History
Create componentFeb 15, 2016
Initial releaseFeb 22, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C2(=O)c1c(cccc1Cl)N=C(N2c3ccccc3)C(C)Nc4c(C#N)c(nc(n4)N)N
CACTVS 3.385C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4
OpenEye OEToolkits 2.0.4CC(C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4
OpenEye OEToolkits 2.0.4C[C@@H](C1=Nc2cccc(c2C(=O)N1c3ccccc3)Cl)Nc4c(c(nc(n4)N)N)C#N

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InChI

InChI 1.03InChI=1S/C21H17ClN8O/c1-11(26-18-13(10-23)17(24)28-21(25)29-18)19-27-15-9-5-8-14(22)16(15)20(31)30(19)12-6-3-2-4-7-12/h2-9,11H,1H3,(H5,24,25,26,28,29)/t11-/m0/s1

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InChIKey

InChI 1.03QQBVZBSMGUVONA-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-diamino-6-{[(1S)-1-(5-chloro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl]amino}pyrimidine-5-carbonitrile
OpenEye OEToolkits 2.0.42,4-bis(azanyl)-6-[[(1~{S})-1-(5-chloranyl-4-oxidanylidene-3-phenyl-quinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-5i4u:
The crystal structure of PI3Kdelta with compound 34

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