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- ChemComp-76C: 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 76C
NameName: 2,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C21H17ClFN9O / Number of atoms: 50 / Formula weight: 465.871 / Formal charge: 0
Others

5t7f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T7F
History
Create componentSep 7, 2016
Initial releaseDec 28, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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

CACTVS 3.385C[CH](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4cncc(F)c4C
OpenEye OEToolkits 2.0.6Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2C(C)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)N2c4cncc(F)c4C
OpenEye OEToolkits 2.0.6Cc1c(cncc1F)N2C(=O)c3c(cccc3Cl)N=C2[C@H](C)Nc4c(c(nc(n4)N)N)C#N

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InChI

InChI 1.03InChI=1S/C21H17ClFN9O/c1-9-13(23)7-27-8-15(9)32-19(29-14-5-3-4-12(22)16(14)20(32)33)10(2)28-18-11(6-24)17(25)30-21(26)31-18/h3-5,7-8,10H,1-2H3,(H5,25,26,28,30,31)/t10-/m0/s1

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InChIKey

InChI 1.03UISOZEPWNXYPCK-JTQLQIEISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62,4-bis(azanyl)-6-[[(1~{S})-1-[5-chloranyl-3-(5-fluoranyl-4-methyl-pyridin-3-yl)-4-oxidanylidene-quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-5t7f:
PI3Kdelta in complex with the inhibitor GS-643624

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