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- ChemComp-MVS: 4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile -

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Basic information

EntryDatabase: PDB chemical components / ID: MVS
NameName: 4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile

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Chemical information

Composition
Formula: C19H17N3O3 / Number of atoms: 42 / Formula weight: 335.357 / Formal charge: 0
Others

7udq

Type: non-polymer / PDB classification: HETAIN / Three letter code: MVS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UDQ
History
Create componentMar 21, 2022
Modify nameApr 11, 2022
Initial releaseJan 18, 2023
External linksUniChem / ChemSpider / BindingDB / 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 12.01COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N
CACTVS 3.385COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N

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SMILES CANONICAL

CACTVS 3.385COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N

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InChI

InChI 1.03InChI=1S/C19H17N3O3/c1-23-17-9-13(10-18(24-2)19(17)25-3)22-15-6-7-21-16-8-12(11-20)4-5-14(15)16/h4-10H,1-3H3,(H,21,22)

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InChIKey

InChI 1.03BLWQIEISIMYCHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3,4,5-trimethoxyanilino)quinoline-7-carbonitrile
OpenEye OEToolkits 2.0.74-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile

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PDB entries

Showing all 2 items

PDB-7udp:
Crystal structure of COQ8A-CA157 inhibitor complex in space group C2

PDB-7udq:
Crystal structure of COQ8A-CA157 inhibitor complex in space group P1

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