SEQ2FUN

BioLiP

PDB CCD ID: A1A2H
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N7 S2
InChI: InChI=1S/C13H13N7S2/c1-2-4-10(5-3-1)20-11(15-18-19-20)8-21-13-17-16-12(22-13)14-9-6-7-9/h1-5,9H,6-8H2,(H,14,16)
InChIKey: USQKDPBQGLRUOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CC1Nc2sc(SCc3nnnn3c4ccccc4)nn2
ACDLabs 12.01C(Sc1nnc(NC2CC2)s1)c1nnnn1c1ccccc1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)n2c(nnn2)CSc3nnc(s3)NC4CC4
Name:N-cyclopropyl-5-{[(1-phenyl-1H-tetrazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
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).