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- ChemComp-4EZ: {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}me... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4EZ
NameName: {[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol

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Chemical information

Composition
Formula: C14H23N5O / Number of atoms: 43 / Formula weight: 277.365 / Formal charge: 0
Others

4yo8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4EZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YO8
History
Create componentMar 13, 2015
Initial releaseNov 25, 2015
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C(O)N(CCCCCC)Cc2c1ncnc(c1nc2)N
CACTVS 3.385CCCCCCN(CO)Cc1c[nH]c2c(N)ncnc12
OpenEye OEToolkits 1.9.2CCCCCCN(Cc1c[nH]c2c1ncnc2N)CO

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SMILES CANONICAL

CACTVS 3.385CCCCCCN(CO)Cc1c[nH]c2c(N)ncnc12
OpenEye OEToolkits 1.9.2CCCCCCN(Cc1c[nH]c2c1ncnc2N)CO

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InChI

InChI 1.03InChI=1S/C14H23N5O/c1-2-3-4-5-6-19(10-20)8-11-7-16-13-12(11)17-9-18-14(13)15/h7,9,16,20H,2-6,8,10H2,1H3,(H2,15,17,18)

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InChIKey

InChI 1.03OHTIHCJDNXLIDO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl](hexyl)amino}methanol
OpenEye OEToolkits 1.9.2[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-hexyl-amino]methanol

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PDB entries

Showing all 1 items

PDB-4yo8:
Crystal structure of Helicobacter pylori 5'-methylthioadenosine/S-adenosyl homocysteine nucleosidase (MTAN) complexed with (((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl)(hexyl)amino)methanol

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