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BioLiP

PDB CCD ID: 1DD
Number of entries in BioLiP: 4
Chemical formula: C14 H11 F N2 O2 S
InChI: InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3
InChIKey: SMGZHCSEIBBFEJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1nc2ccccc2n1[S](=O)(=O)c3ccc(F)cc3
OpenEye OEToolkits 1.7.6Cc1nc2ccccc2n1S(=O)(=O)c3ccc(cc3)F
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)n2c3ccccc3nc2C
Name:1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole
ChEMBL: CHEMBL1378094
ZINC: ZINC000000313624
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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