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BioLiP

PDB CCD ID: S0F
Number of entries in BioLiP: 1
Chemical formula: C10 H9 Br N2 S
InChI: InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13)
InChIKey: HGWLTZOMQZIUBW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1sc(Cc2ccc(Br)cc2)cn1
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2cnc(s2)N)Br
ACDLabs 12.01Brc1ccc(cc1)Cc2sc(nc2)N
Name:5-(4-bromobenzyl)-1,3-thiazol-2-amine
ChEMBL: CHEMBL3233606
ZINC: ZINC000000137444
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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