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- ChemComp-A4M: [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cyclohept... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: A4M
NameName: [3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone

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Chemical information

Composition
Formula: C26H38N10O / Number of atoms: 75 / Formula weight: 506.646 / Formal charge: 0
Others

5wcg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A4M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WCG
History
Create componentJul 6, 2017
Initial releaseAug 2, 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

ACDLabs 12.01c21c(nc(nc1n(cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(C)n5)=O)C6)C)N
CACTVS 3.385Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56
OpenEye OEToolkits 2.0.6Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n4)C)CN5CCN(CC5)C6CCCCCC6)N

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SMILES CANONICAL

CACTVS 3.385Cn1nc(cc1CN2CCN(CC2)C3CCCCCC3)C(=O)N4CC(C4)n5cnc6c(N)nc(C)nc56
OpenEye OEToolkits 2.0.6Cc1nc(c2c(n1)n(cn2)C3CN(C3)C(=O)c4cc(n(n4)C)CN5CCN(CC5)C6CCCCCC6)N

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InChI

InChI 1.03InChI=1S/C26H38N10O/c1-18-29-24(27)23-25(30-18)36(17-28-23)21-15-35(16-21)26(37)22-13-20(32(2)31-22)14-33-9-11-34(12-10-33)19-7-5-3-4-6-8-19/h13,17,19,21H,3-12,14-16H2,1-2H3,(H2,27,29,30)

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InChIKey

InChI 1.03YBGLVGMKTGYRQH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
OpenEye OEToolkits 2.0.6[3-(6-azanyl-2-methyl-purin-9-yl)azetidin-1-yl]-[5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-pyrazol-3-yl]methanone

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PDB entries

Showing all 1 items

PDB-5wcg:
SET and MYND Domain Containing protein 2

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