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- ChemComp-EZ2: ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EZ2
NameName: ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide

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Chemical information

Composition
Formula: C22H21N5O2 / Number of atoms: 50 / Formula weight: 387.434 / Formal charge: 0
Others

6ghk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EZ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6GHK
History
Create componentMay 8, 2018
Initial releaseMay 22, 2019
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385C[CH](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4ccccc4N3

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SMILES CANONICAL

CACTVS 3.385C[C@@H](NC(=O)CCC1=NC(=O)c2ccccc2N1)c3ccc(cc3)n4ccnc4
OpenEye OEToolkits 2.0.6C[C@H](c1ccc(cc1)n2ccnc2)NC(=O)CCC3=NC(=O)c4ccccc4N3

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InChI

InChI 1.03InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m1/s1

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InChIKey

InChI 1.03CXFUNVLSNZEBDZ-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-6ghk:
Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527

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