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- ChemComp-FTB: N-{4-[1-(2-FLUOROBENZYL)-3-BUTYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-... -

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Basic information

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

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Chemical information

Composition
Formula: C25H26FN5O3 / Number of atoms: 60 / Formula weight: 463.504 / Formal charge: 0
Others

1nhx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FTB / Model coordinates PDB-ID: 1NHX
History
Create componentJan 8, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Fc1ccccc1CN3C(=O)N(c2nc(nc2C3=O)Cc4ccc(NC(=O)C)cc4)CCCC
CACTVS 3.341CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(NC(C)=O)cc4)nc13
OpenEye OEToolkits 1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)Cc4ccccc4F

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SMILES CANONICAL

CACTVS 3.341CCCCN1C(=O)N(Cc2ccccc2F)C(=O)c3[nH]c(Cc4ccc(NC(C)=O)cc4)nc13
OpenEye OEToolkits 1.5.0CCCCN1c2c([nH]c(n2)Cc3ccc(cc3)NC(=O)C)C(=O)N(C1=O)Cc4ccccc4F

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InChI

InChI 1.03InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)

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InChIKey

InChI 1.03JHSHXKJSPVHPCJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-1nhx:
PEPCK COMPLEX WITH A GTP-COMPETITIVE INHIBITOR

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