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- ChemComp-OAY: 3-(cyclopropylmethyl)-6-[(5-cyclopropyl-2-methyl-3-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: OAY
NameName: 3-(cyclopropylmethyl)-6-[(5-cyclopropyl-2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione

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Chemical information

Composition
Formula: C22H24N4O4 / Number of atoms: 54 / Formula weight: 408.45 / Formal charge: 0
Others

8i2p

Type: non-polymer / PDB classification: HETAIN / Three letter code: OAY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8I2P
History
Create componentJan 27, 2023
Initial releaseDec 20, 2023
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 3.385CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(CC4CC4)C(=O)c3c2C)C5CC5
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC3CC3)C(=O)C4=C(NN(C4=O)C)C5CC5

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SMILES CANONICAL

CACTVS 3.385CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(CC4CC4)C(=O)c3c2C)C5CC5
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1C(=O)N(C(=O)N2C)CC3CC3)C(=O)C4=C(NN(C4=O)C)C5CC5

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InChI

InChI 1.06InChI=1S/C22H24N4O4/c1-11-14(19(27)17-18(13-6-7-13)23-25(3)20(17)28)8-9-15-16(11)21(29)26(10-12-4-5-12)22(30)24(15)2/h8-9,12-13,23H,4-7,10H2,1-3H3

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InChIKey

InChI 1.06WZQUIHCGANDDPY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8i2p:
Crystal structure of AtHPPD-Y19060 complex

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