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- ChemComp-97O: 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]in... -

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Basic information

EntryDatabase: PDB chemical components / ID: 97O
NameName: 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole

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Chemical information

Composition
Formula: C21H22N2O4 / Number of atoms: 49 / Formula weight: 366.41 / Formal charge: 0
Others

5z4p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 97O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Z4P
History
Create componentJan 26, 2018
Initial releaseJan 16, 2019
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(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2c-3c(n[nH]2)CCc4c3cc(c(c4OC)OC)OC

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InChI

InChI 1.03InChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23)

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InChIKey

InChI 1.03LOJZGYGSTOWCFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.66,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole

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PDB entries

Showing all 1 items

PDB-5z4p:
Crystal structure of tubulin-stathmin-TTL-Compound TCA complex

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