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- ChemComp-UX3: 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: UX3
NameName: 3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

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Chemical information

Composition
Formula: C28H28N6O2 / Number of atoms: 64 / Formula weight: 480.561 / Formal charge: 0
Others

8cjn

Type: non-polymer / PDB classification: HETAIN / Three letter code: UX3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8CJN
History
Create componentFeb 14, 2023
Initial releaseJan 10, 2024
External linksUniChem / ChemSpider / BindingDB / 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 3.385CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5ccc(cc5)c6ccccc6)C(=O)NC1=O

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5ccc(cc5)c6ccccc6)C(=O)NC1=O

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InChI

InChI 1.06InChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36)

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InChIKey

InChI 1.06ADTIQGKCZQHSQW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8cjn:
Crystal structure of human tryptophan hydroxylase 1 in complex with inhibitor KM-06-070

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