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- ChemComp-DJ9: 2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine -

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Basic information

EntryDatabase: PDB chemical components / ID: DJ9
NameName: 2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine

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Chemical information

Composition
Formula: C23H20N4O3 / Number of atoms: 50 / Formula weight: 400.43 / Formal charge: 0
Others

6c77
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DJ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C77
History
Create componentJan 24, 2018
Initial releaseJul 10, 2019
External linksUniChem / ChemSpider / ChEMBL / 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 12.01COc1c(OC)cc(cc1OC)c2c3c(ccn2)nc(n3)c4ccc5c(c4)ncc5
CACTVS 3.385COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4ccc5cc[nH]c5c4
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4ccc5cc[nH]c5c4

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)c2nccc3[nH]c(nc23)c4ccc5cc[nH]c5c4
OpenEye OEToolkits 2.0.6COc1cc(cc(c1OC)OC)c2c3c(ccn2)[nH]c(n3)c4ccc5cc[nH]c5c4

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InChI

InChI 1.03InChI=1S/C23H20N4O3/c1-28-18-11-15(12-19(29-2)22(18)30-3)20-21-16(7-9-25-20)26-23(27-21)14-5-4-13-6-8-24-17(13)10-14/h4-12,24H,1-3H3,(H,26,27)

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InChIKey

InChI 1.03SQSZRGOISCZCTQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
OpenEye OEToolkits 2.0.62-(1~{H}-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1~{H}-imidazo[4,5-c]pyridine

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PDB entries

Showing all 1 items

PDB-6nng:
Tubulin-RB3_SLD-TTL in complex with compound DJ95

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