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BioLiP

PDB CCD ID: 2XE
Number of entries in BioLiP: 1
Chemical formula: C6 H5 Br S
InChI: InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey: FTBCOQFMQSTCQQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc1ccc(S)cc1
CACTVS 3.385Sc1ccc(Br)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1S)Br
Name:4-bromobenzenethiol
ChEMBL: CHEMBL278240
ZINC: ZINC000000164869
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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