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- ChemComp-7KA: 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7KA
NameName: 4-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C19H16N8O / Number of atoms: 44 / Formula weight: 372.383 / Formal charge: 0
Others

5m6u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7KA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5M6U
History
Create componentNov 4, 2016
Initial releaseFeb 1, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4
OpenEye OEToolkits 2.0.6CC(C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1ncnc(N)c1C#N)C2=Nn3cccc3C(=O)N2c4ccccc4
OpenEye OEToolkits 2.0.6C[C@@H](C1=Nn2cccc2C(=O)N1c3ccccc3)Nc4c(c(ncn4)N)C#N

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InChI

InChI 1.03InChI=1S/C19H16N8O/c1-12(24-17-14(10-20)16(21)22-11-23-17)18-25-26-9-5-8-15(26)19(28)27(18)13-6-3-2-4-7-13/h2-9,11-12H,1H3,(H3,21,22,23,24)/t12-/m0/s1

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InChIKey

InChI 1.03MDMKWYWCJZMADI-LBPRGKRZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-azanyl-6-[[(1~{S})-1-(4-oxidanylidene-3-phenyl-pyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-5m6u:
HUMAN PI3KDELTA IN COMPLEX WITH LASW1579

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