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- ChemComp-C7Y: N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: C7Y
NameName: N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C19H20N8 / Number of atoms: 47 / Formula weight: 360.416 / Formal charge: 0
Others

6b16

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C7Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6B16
History
Create componentSep 18, 2017
Initial releaseOct 25, 2017
External linksUniChem / ChemSpider / BindingDB / 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 12.01c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5
CACTVS 3.385C[CH](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4
OpenEye OEToolkits 2.0.6CC(c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc2c(n1)cc[nH]2)Nc3nccc(n3)Nc4cc([nH]n4)C5CC5

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InChI

InChI 1.03InChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1

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InChIKey

InChI 1.03GUERACYCGKAFOU-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.6~{N}4-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-~{N}2-[(1~{S})-1-(1~{H}-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-6b16:
P21-activated kinase 1 in complex with a 4-azaindole inhibitor

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