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- ChemComp-V0H: 2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxid... -

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Basic information

EntryDatabase: PDB chemical components / ID: V0H
NameName: 2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile
Synonyms: 2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile

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Chemical information

Composition
Formula: C19H16ClN3O4 / Number of atoms: 43 / Formula weight: 385.801 / Formal charge: 0
Others

7o2u

Type: non-polymer / PDB classification: HETAIN / Three letter code: V0H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O2U
History
Create componentMar 31, 2021
Modify synonymsApr 1, 2021
Initial releaseApr 13, 2022
External linksUniChem / ChemSpider / 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

CACTVS 3.385O[CH](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC#N)OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O

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SMILES CANONICAL

CACTVS 3.385O[C@H](COc1ccc(OCC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1OCC#N)OC[C@H](CN2C=Nc3ccc(cc3C2=O)Cl)O

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InChI

InChI 1.03InChI=1S/C19H16ClN3O4/c20-13-1-6-18-17(9-13)19(25)23(12-22-18)10-14(24)11-27-16-4-2-15(3-5-16)26-8-7-21/h1-6,9,12,14,24H,8,10-11H2/t14-/m0/s1

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InChIKey

InChI 1.03UUOYDPMSIUVIEL-AWEZNQCLSA-N

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PDB entries

Showing all 1 items

PDB-7o2u:
PqsR (MvfR) in complex with antagonist 40

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