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BioLiP

PDB CCD ID: T6J
Number of entries in BioLiP: 16
Chemical formula: C9 H10 N2 O2 S
InChI: InChI=1S/C9H10N2O2S/c1-14(12,13)6-9-10-7-4-2-3-5-8(7)11-9/h2-5H,6H2,1H3,(H,10,11)
InChIKey: WCWTYTQSZZWNEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Cc1[nH]c2ccccc2n1
CACTVS 3.385C[S](=O)(=O)Cc1[nH]c2ccccc2n1
ACDLabs 12.01n1c(nc2ccccc12)CS(C)(=O)=O
Name:2-[(methylsulfonyl)methyl]-1H-benzimidazole
ZINC: ZINC000003888556
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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