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- ChemComp-DVU: ~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: DVU
NameName: ~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide

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Chemical information

Composition
Formula: C31H31ClN6O4 / Number of atoms: 73 / Formula weight: 587.069 / Formal charge: 0
Others

7xhk

Type: non-polymer / PDB classification: HETAIN / Three letter code: DVU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XHK
History
Create componentApr 16, 2022
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / 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 3.385Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5occc5)C=Nc2c1c6ccc(CNC=O)cc6
OpenEye OEToolkits 2.0.7Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)c5ccco5)O)c6ccc(cc6)CNC=O

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SMILES CANONICAL

CACTVS 3.385Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5occc5)C=Nc2c1c6ccc(CNC=O)cc6
OpenEye OEToolkits 2.0.7Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)c5ccco5)O)c6ccc(cc6)CNC=O

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InChI

InChI 1.03InChI=1S/C31H31ClN6O4/c1-36-29(22-6-4-21(5-7-22)16-33-20-39)27-28(35-36)30(40)38(19-34-27)18-31(41)10-12-37(13-11-31)17-24-9-8-23(15-25(24)32)26-3-2-14-42-26/h2-9,14-15,19-20,41H,10-13,16-18H2,1H3,(H,33,39)

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InChIKey

InChI 1.03NBSWPCOVWWWQAK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xhk:
High-resolution X-ray cocrystal structure of USP7 in complex with LX04-46

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