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- ChemComp-IVQ: 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmet... -

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Basic information

EntryDatabase: PDB chemical components / ID: IVQ
NameName: 8-(5~{H}-[1,3]dioxolo[4,5-f]benzimidazol-6-ylmethyl)-7-(phenylmethyl)-3-propyl-purine-2,6-dione

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Chemical information

Composition
Formula: C24H22N6O4 / Number of atoms: 56 / Formula weight: 458.469 / Formal charge: 0
Others

7zii

Type: non-polymer / PDB classification: HETAIN / Three letter code: IVQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZII
History
Create componentApr 14, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 7, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5cc6OCOc6cc5n4)nc12
OpenEye OEToolkits 2.0.7CCCN1c2c(n(c(n2)Cc3[nH]c4cc5c(cc4n3)OCO5)Cc6ccccc6)C(=O)NC1=O

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SMILES CANONICAL

CACTVS 3.385CCCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5cc6OCOc6cc5n4)nc12
OpenEye OEToolkits 2.0.7CCCN1c2c(n(c(n2)Cc3[nH]c4cc5c(cc4n3)OCO5)Cc6ccccc6)C(=O)NC1=O

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InChI

InChI 1.06InChI=1S/C24H22N6O4/c1-2-8-29-22-21(23(31)28-24(29)32)30(12-14-6-4-3-5-7-14)20(27-22)11-19-25-15-9-17-18(34-13-33-17)10-16(15)26-19/h3-7,9-10H,2,8,11-13H2,1H3,(H,25,26)(H,28,31,32)

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InChIKey

InChI 1.06DXPLGNDECHMRIY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zii:
Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-05-193

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