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- ChemComp-V0E: 2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0E
NameName: 2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile
Synonyms: 2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile

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Chemical information

Composition
Formula: C19H16ClN3O3 / Number of atoms: 42 / Formula weight: 369.802 / Formal charge: 0
Others

7o2t

Type: non-polymer / PDB classification: HETAIN / Three letter code: V0E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O2T
History
Create componentMar 31, 2021
Modify synonymsApr 1, 2021
Initial releaseApr 13, 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 3.385O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC#N)OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC#N)OC[C@H](CN2C=Nc3ccc(cc3C2=O)Cl)O

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InChI

InChI 1.03InChI=1S/C19H16ClN3O3/c20-14-3-6-18-17(9-14)19(25)23(12-22-18)10-15(24)11-26-16-4-1-13(2-5-16)7-8-21/h1-6,9,12,15,24H,7,10-11H2/t15-/m0/s1

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InChIKey

InChI 1.03GABJHGXONDUXIN-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7o2t:
PqsR (MvfR) in complex with antagonist 61

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