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- ChemComp-WAM: 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinol... -

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Basic information

EntryDatabase: PDB chemical components / ID: WAM
NameName: 2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide

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Chemical information

Composition
Formula: C20H19N2O3 / Number of atoms: 44 / Formula weight: 335.376 / Formal charge: 1
Others

7kbx

Type: non-polymer / PDB classification: HETAIN / Three letter code: WAM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KBX
History
Create componentOct 5, 2020
Initial releaseJun 23, 2021
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

ACDLabs 12.01C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O
CACTVS 3.385COc1cc(ccc1O)C=Cc2cc(C(N)=O)c3ccccc3[n+]2C
OpenEye OEToolkits 2.0.7C[n+]1c2ccccc2c(cc1C=Cc3ccc(c(c3)OC)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1O)\C=C\c2cc(C(N)=O)c3ccccc3[n+]2C
OpenEye OEToolkits 2.0.7C[n+]1c2ccccc2c(cc1/C=C/c3ccc(c(c3)OC)O)C(=O)N

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InChI

InChI 1.03InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1

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InChIKey

InChI 1.03VIXQOJJAMXIXBH-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.014-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
OpenEye OEToolkits 2.0.72-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinolin-1-ium-4-carboxamide

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PDB entries

Showing all 2 items

PDB-7kbw:
Solution structure of the major MYC promoter G-quadruplex with a wild-type flanking in complex with NSC85697, a quinoline derivative

PDB-7kbx:
Solution structure of the major MYC promoter G-quadruplex in complex with NSC85697, a quinoline derivative

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