SEQ2FUN

BioLiP

PDB CCD ID: 513
Number of entries in BioLiP: 1
Chemical formula: C9 H8 Br N S
InChI: InChI=1S/C9H8BrNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H,4,11H2
InChIKey: DVYWOASQESEKEC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Brc2cc1c(scc1CN)cc2
CACTVS 3.370NCc1csc2ccc(Br)cc12
OpenEye OEToolkits 1.7.6c1cc2c(cc1Br)c(cs2)CN
Name:1-(5-BROMO-1-BENZOTHIOPHEN-3-YL)METHANAMINE;
FRAGMENT CC33513
ChEMBL: CHEMBL3358196
ZINC: ZINC000005177616
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).