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- ChemComp-T8Z: 2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: T8Z
NameName: 2-(1-methyl-1H-1,2,3-triazol-5-yl)-5-((2-(pyridin-4-yl)pyrrolidin-1-yl)methyl)-1H-benzo[d]imidazole
Synonyms: 2-(3-methyl-1,2,3-triazol-4-yl)-6-[[(2~{S})-2-pyridin-4-ylpyrrolidin-1-yl]methyl]-1~{H}-benzimidazole

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Chemical information

Composition
Formula: C20H21N7 / Number of atoms: 48 / Formula weight: 359.428 / Formal charge: 0
Others

7bc2

Type: non-polymer / PDB classification: HETAIN / Three letter code: T8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BC2
History
Create componentDec 18, 2020
Initial releaseOct 20, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cn1nncc1c2[nH]c3cc(CN4CCC[CH]4c5ccncc5)ccc3n2
OpenEye OEToolkits 2.0.7Cn1c(cnn1)c2[nH]c3cc(ccc3n2)CN4CCCC4c5ccncc5

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SMILES CANONICAL

CACTVS 3.385Cn1nncc1c2[nH]c3cc(CN4CCC[C@H]4c5ccncc5)ccc3n2
OpenEye OEToolkits 2.0.7Cn1c(cnn1)c2[nH]c3cc(ccc3n2)CN4CCC[C@H]4c5ccncc5

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InChI

InChI 1.03InChI=1S/C20H21N7/c1-26-19(12-22-25-26)20-23-16-5-4-14(11-17(16)24-20)13-27-10-2-3-18(27)15-6-8-21-9-7-15/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,23,24)/t18-/m0/s1

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InChIKey

InChI 1.03IEEIOQSIZMWGTQ-SFHVURJKSA-N

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PDB entries

Showing all 1 items

PDB-7bc2:
BAZ2A bromodomain in complex with triazole compound MS04-TN04

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