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- ChemComp-3ST: 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3ST
NameName: 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide

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Chemical information

Composition
Formula: C19H30N6O3 / Number of atoms: 58 / Formula weight: 390.48 / Formal charge: 0
Others

4wpn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3ST / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WPN
History
Create componentOct 21, 2014
Initial releaseFeb 11, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01O=C2N(c1nc(n(c1C(=O)N2C)CCC(C)C)CN3CCC(C(=O)N)CC3)C
CACTVS 3.385CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc3N(C)C(=O)N(C)C(=O)c13
OpenEye OEToolkits 1.9.2CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc3N(C)C(=O)N(C)C(=O)c13
OpenEye OEToolkits 1.9.2CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N

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InChI

InChI 1.03InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)

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InChIKey

InChI 1.03IOCDTSBNIYANHP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
OpenEye OEToolkits 1.9.21-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-4wpn:
Structure of human ALDH1A1 with inhibitor CM053

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