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- ChemComp-ZWK: [4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone -

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Basic information

EntryDatabase: PDB chemical components / ID: ZWK
NameName: [4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone

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Chemical information

Composition
Formula: C20H21N5O / Number of atoms: 47 / Formula weight: 347.414 / Formal charge: 0
Others

8gmn

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZWK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GMN
History
Create componentApr 11, 2023
Initial releaseMay 17, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01O=C(c1ccccc1C)N1CCN(CC1)c1cc2cnnc(N)c2cc1
CACTVS 3.385Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3
OpenEye OEToolkits 2.0.7Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3
OpenEye OEToolkits 2.0.7Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N

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InChI

InChI 1.06InChI=1S/C20H21N5O/c1-14-4-2-3-5-17(14)20(26)25-10-8-24(9-11-25)16-6-7-18-15(12-16)13-22-23-19(18)21/h2-7,12-13H,8-11H2,1H3,(H2,21,23)

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InChIKey

InChI 1.06COJCNHAXOZJCNU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone
OpenEye OEToolkits 2.0.7[4-(1-azanylphthalazin-6-yl)piperazin-1-yl]-(2-methylphenyl)methanone

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PDB entries

Showing all 1 items

PDB-8gmn:
Crystal structure of human C1s in complex with inhibitor

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