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- ChemComp-IBL: Azo-Combretastatin A4 (cis) -

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Basic information

EntryDatabase: PDB chemical components / ID: IBL
NameName: Azo-Combretastatin A4 (cis)
Synonyms: 2-methoxy-5-[(Z)-(3,4,5-trimethoxyphenyl)diazenyl]phenol

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Chemical information

Composition
Formula: C16H18N2O5 / Number of atoms: 41 / Formula weight: 318.325 / Formal charge: 0
Others

7yyq
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: IBL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YYQ
History
Create componentMar 8, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 22, 2023
Other modificationSep 5, 2023
Modify descriptorSep 20, 2023
Modify nameSep 20, 2023
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 3.385COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 2.0.7COc1ccc(cc1O)N=Nc2cc(c(c(c2)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1O)N=Nc2cc(OC)c(OC)c(OC)c2
OpenEye OEToolkits 2.0.7COc1ccc(cc1O)/N=N\c2cc(c(c(c2)OC)OC)OC

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InChI

InChI 1.06InChI=1S/C16H18N2O5/c1-20-13-6-5-10(7-12(13)19)17-18-11-8-14(21-2)16(23-4)15(9-11)22-3/h5-9,19H,1-4H3

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InChIKey

InChI 1.06AIRZFEKQGRSBNX-UHFFFAOYSA-N

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