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BioLiP Library

PDB CCD ID: W0X
Number of entries in BioLiP: 2
Chemical formula: C10 H11 Br O4 S
InChI: InChI=1S/C10H11BrO4S/c11-9-3-1-2-8(6-9)7-16(14,15)5-4-10(12)13/h1-3,6H,4-5,7H2,(H,12,13)
InChIKey: ZQKRBSDSEBBJFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)CS(=O)(=O)CCC(=O)O
CACTVS 3.385OC(=O)CC[S](=O)(=O)Cc1cccc(Br)c1
ACDLabs 12.01Brc1cc(CS(=O)(=O)CCC(=O)O)ccc1
Name:3-[(3-bromophenyl)methanesulfonyl]propanoic acid
ZINC: ZINC000019486353
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)(download the PDF file).
  • 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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