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- ChemComp-ERR: 2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: ERR
NameName: 2-(1-methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine

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Chemical information

Composition
Formula: C24H22N4O3 / Number of atoms: 53 / Formula weight: 414.456 / Formal charge: 0
Others

6lsn

Type: non-polymer / PDB classification: HETAIN / Three letter code: ERR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LSN
History
Create componentJan 21, 2020
Initial releaseJan 20, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc5n(C)ccc5c4
OpenEye OEToolkits 2.0.7Cn1ccc2c1ccc(c2)c3cc4nccc(n4n3)c5cc(c(c(c5)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)c2ccnc3cc(nn23)c4ccc5n(C)ccc5c4
OpenEye OEToolkits 2.0.7Cn1ccc2c1ccc(c2)c3cc4nccc(n4n3)c5cc(c(c(c5)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C24H22N4O3/c1-27-10-8-16-11-15(5-6-19(16)27)18-14-23-25-9-7-20(28(23)26-18)17-12-21(29-2)24(31-4)22(13-17)30-3/h5-14H,1-4H3

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InChIKey

InChI 1.03GASKYSVUBZWPCV-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lsn:
Crystal structure of tubulin-inhibitor complex

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