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BioLiP

PDB CCD ID: NX1
Number of entries in BioLiP: 1
Chemical formula: C12 H8 Br Cl O2 S2
InChI: InChI=1S/C12H8BrClO2S2/c13-8-5-7(1-2-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKey: IRIFYVKSSQVSCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2sccc2SCc1cc(Br)c(Cl)cc1
OpenEye OEToolkits 1.7.0c1cc(c(cc1CSc2ccsc2C(=O)O)Br)Cl
CACTVS 3.370OC(=O)c1sccc1SCc2ccc(Cl)c(Br)c2
Name:3-[(3-bromo-4-chlorobenzyl)sulfanyl]thiophene-2-carboxylic acid
ZINC: ZINC000095920679
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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