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- ChemComp-TSX: N-[4-(1-ALLYL-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YLM... -

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Basic information

EntryDatabase: PDB chemical components / ID: TSX
NameName: N-[4-(1-allyl-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl)-phenyl]-acetamide
Synonyms: 1-ALLYL-3-BUTYL-8-(N-ACETYL-4-AMINOBENZYL)-XANTHINE

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Chemical information

Composition
Formula: C21H25N5O3 / Number of atoms: 54 / Formula weight: 395.455 / Formal charge: 0
Others

1m51

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TSX / Model coordinates PDB-ID: 1M51
History
Create componentJul 9, 2002
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04O=C(Nc1ccc(cc1)Cc3nc2N(C(=O)N(C(=O)c2n3)C\C=C)CCCC)C
CACTVS 3.341CCCCN1C(=O)N(CC=C)C(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc12
OpenEye OEToolkits 1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)CC=C

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SMILES CANONICAL

CACTVS 3.341CCCCN1C(=O)N(CC=C)C(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc12
OpenEye OEToolkits 1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)CC=C

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InChI

InChI 1.03InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)

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InChIKey

InChI 1.03XFOWZKUTPKXWIE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{4-[(3-butyl-2,6-dioxo-1-prop-2-en-1-yl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]phenyl}acetamide
OpenEye OEToolkits 1.5.0N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-1m51:
PEPCK complex with a GTP-competitive inhibitor

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