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- ChemComp-J9O: 2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: J9O
NameName: 2-[(1S)-1-[4-[2-(4-chloranylphenoxy)ethanoyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

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Chemical information

Composition
Formula: C30H31ClN4O4 / Number of atoms: 70 / Formula weight: 547.045 / Formal charge: 0
Others

7epz

Type: non-polymer / PDB classification: HETAIN / Three letter code: J9O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EPZ
History
Create componentApr 30, 2021
Initial releaseApr 6, 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 3.385CCOc1ccccc1N2C(=O)c3ccccc3N=C2[CH](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CCOc1ccccc1N2C(=O)c3ccccc3N=C2C(C)N4CCN(CC4)C(=O)COc5ccc(cc5)Cl

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SMILES CANONICAL

CACTVS 3.385CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)COc5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7CCOc1ccccc1N2C(=O)c3ccccc3N=C2[C@H](C)N4CCN(CC4)C(=O)COc5ccc(cc5)Cl

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InChI

InChI 1.03InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3/t21-/m0/s1

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InChIKey

InChI 1.03BKQFRNYHFIQEKN-NRFANRHFSA-N

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PDB entries

Showing all 1 items

PDB-7epz:
Overall structure of Erastin-bound xCT-4F2hc complex

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