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- ChemComp-I0J: 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0J
NameName: 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one

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Chemical information

Composition
Formula: C24H29N3O2 / Number of atoms: 58 / Formula weight: 391.506 / Formal charge: 0
Others

7qyh

Type: non-polymer / PDB classification: HETAIN / Three letter code: I0J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QYH
History
Create componentFeb 8, 2022
Initial releaseJun 29, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[CH]4CCCO4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCCc2ccc3c(c2)N=C(N(C3=O)CC4CCCO4)N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[C@H]4CCCO4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCCCc2ccc3c(c2)N=C(N(C3=O)C[C@H]4CCCO4)N

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InChI

InChI 1.06InChI=1S/C24H29N3O2/c25-24-26-22-16-19(11-6-2-5-10-18-8-3-1-4-9-18)13-14-21(22)23(28)27(24)17-20-12-7-15-29-20/h1,3-4,8-9,13-14,16,20H,2,5-7,10-12,15,17H2,(H2,25,26)/t20-/m1/s1

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InChIKey

InChI 1.06RDQORSXQWHKSAX-HXUWFJFHSA-N

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PDB entries

Showing all 1 items

PDB-7qyh:
Structure of plasmepsin II in complex with 2-aminoquinazolin-4(3H)-one based open-flap inhibitor

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