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- ChemComp-XG0: 4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin... -

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Basic information

EntryDatabase: PDB chemical components / ID: XG0
NameName: 4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one

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Chemical information

Composition
Formula: C22H24ClN3O / Number of atoms: 51 / Formula weight: 381.898 / Formal charge: 0
Others

8f4u

Type: non-polymer / PDB classification: HETAIN / Three letter code: XG0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F4U
History
Create componentNov 15, 2022
Initial releaseFeb 8, 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

ACDLabs 12.01Clc1ccc(cc1)CC1=NN(C(=O)c2ccccc21)C1CCCN(C)CC1
CACTVS 3.385CN1CCC[CH](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
OpenEye OEToolkits 2.0.7CN1CCCC(CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
OpenEye OEToolkits 2.0.7CN1CCC[C@@H](CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl

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InChI

InChI 1.06InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1

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InChIKey

InChI 1.06MBUVEWMHONZEQD-SFHVURJKSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
OpenEye OEToolkits 2.0.74-[(4-chlorophenyl)methyl]-2-[(4~{S})-1-methylazepan-4-yl]phthalazin-1-one

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PDB entries

Showing all 1 items

PDB-8f4u:
Crystal structure of acetyltransferase Eis from M. tuberculosis in complex with azelastine

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