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- ChemComp-A6Y: (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin... -

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Basic information

EntryDatabase: PDB chemical components / ID: A6Y
NameName: (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol

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Chemical information

Composition
Formula: C22H21N3O / Number of atoms: 47 / Formula weight: 343.422 / Formal charge: 0
Others

5wd2
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A6Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WD2
History
Create componentJul 8, 2017
Initial releaseDec 25, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4
CACTVS 3.385Cc1ccc(C)c(Cn2c3ccccc3nc2[CH](O)c4ccncc4)c1
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)Cn2c3ccccc3nc2C(c4ccncc4)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C)c(Cn2c3ccccc3nc2[C@@H](O)c4ccncc4)c1
OpenEye OEToolkits 2.0.6Cc1ccc(c(c1)Cn2c3ccccc3nc2[C@H](c4ccncc4)O)C

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InChI

InChI 1.03InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1

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InChIKey

InChI 1.03MKABLXAUPLCAHG-NRFANRHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
OpenEye OEToolkits 2.0.6(~{S})-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-pyridin-4-yl-methanol

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PDB-6ooz:
Asymmetric hTNF-alpha

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