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- ChemComp-XKN: 3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: XKN
NameName: 3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride

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Chemical information

Composition
Formula: C30H29FN4O4S / Number of atoms: 69 / Formula weight: 560.639 / Formal charge: 0
Others

8f93

Type: non-polymer / PDB classification: HETAIN / Three letter code: XKN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F93
History
Create componentNov 23, 2022
Initial releaseMay 31, 2023
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

ACDLabs 12.01COc1ccccc1Cn1cnc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S(F)(=O)=O)CC1C
CACTVS 3.385COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[CH]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C
OpenEye OEToolkits 2.0.7CC1CN(CCN1C(=O)c2ccc3c(c2)ncn3Cc4ccccc4OC)Cc5cc(cc(c5)S(=O)(=O)F)C#C

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1Cn2cnc3cc(ccc23)C(=O)N4CCN(C[C@H]4C)Cc5cc(cc(c5)[S](F)(=O)=O)C#C
OpenEye OEToolkits 2.0.7C[C@@H]1CN(CCN1C(=O)c2ccc3c(c2)ncn3Cc4ccccc4OC)Cc5cc(cc(c5)S(=O)(=O)F)C#C

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InChI

InChI 1.06InChI=1S/C30H29FN4O4S/c1-4-22-13-23(15-26(14-22)40(31,37)38)18-33-11-12-35(21(2)17-33)30(36)24-9-10-28-27(16-24)32-20-34(28)19-25-7-5-6-8-29(25)39-3/h1,5-10,13-16,20-21H,11-12,17-19H2,2-3H3/t21-/m1/s1

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InChIKey

InChI 1.06ADWDKRWBNOJKEH-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
OpenEye OEToolkits 2.0.73-ethynyl-5-[[(3~{R})-4-[1-[(2-methoxyphenyl)methyl]benzimidazol-5-yl]carbonyl-3-methyl-piperazin-1-yl]methyl]benzenesulfonyl fluoride

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PDB entries

Showing all 1 items

PDB-8f93:
WDR5 covalently modified at Y228 by (R)-2-SF

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