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- ChemComp-T1H: 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: T1H
NameName: 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide

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Chemical information

Composition
Formula: C21H30N10O / Number of atoms: 62 / Formula weight: 438.529 / Formal charge: 0
Others

7b7i

Type: non-polymer / PDB classification: HETAIN / Three letter code: T1H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B7I
History
Create componentDec 10, 2020
Initial releaseOct 20, 2021
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 3.385CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC
OpenEye OEToolkits 2.0.7CNC(=NC)NC1CCN(CC1)CC(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C

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SMILES CANONICAL

CACTVS 3.385CNC(NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4cnnn4C)=NC
OpenEye OEToolkits 2.0.7CN/C(=N\C)/NC1CCN(CC1)CC(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C

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InChI

InChI 1.03InChI=1S/C21H30N10O/c1-22-21(23-2)26-15-6-8-31(9-7-15)13-19(32)24-11-14-4-5-16-17(10-14)28-20(27-16)18-12-25-29-30(18)3/h4-5,10,12,15H,6-9,11,13H2,1-3H3,(H,24,32)(H,27,28)(H2,22,23,26)

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InChIKey

InChI 1.03XYBFHCJJYZWQNI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7b7i:
BAZ2A bromodomain in complex with triazole compound MS04-TN02

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