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- ChemComp-2XO: 1H-benzimidazol-2-ylmethanethiol -

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Basic information

EntryDatabase: PDB chemical components / ID: 2XO
NameName: 1H-benzimidazol-2-ylmethanethiol

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Chemical information

Composition
Formula: C8H8N2S / Number of atoms: 19 / Formula weight: 164.228 / Formal charge: 0
Others

4pzz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2XO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PZZ
History
Create componentApr 8, 2014
Initial releaseSep 10, 2014
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 12.01n2c1ccccc1nc2CS
CACTVS 3.385SCc1[nH]c2ccccc2n1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)CS

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SMILES CANONICAL

CACTVS 3.385SCc1[nH]c2ccccc2n1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)CS

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InChI

InChI 1.03InChI=1S/C8H8N2S/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)

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InChIKey

InChI 1.03XGIDEUICZZXBFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011H-benzimidazol-2-ylmethanethiol
OpenEye OEToolkits 1.7.61H-benzimidazol-2-ylmethanethiol

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PDB entries

Showing all 3 items

PDB-4pzz:
Second-site screening of K-Ras in the presence of covalently attached first-site ligands

PDB-7u8h:
Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit

PDB-8afd:
CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a

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