SEQ2FUN

BioLiP

PDB CCD ID: 0MB
Number of entries in BioLiP: 4
Chemical formula: C13 H16 N4 S
InChI: InChI=1S/C13H16N4S/c1-2-5-11(6-3-1)12-15-13(18-16-12)17-9-4-7-14-8-10-17/h1-3,5-6,14H,4,7-10H2
InChIKey: IENGAZSTLAONAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(snc1c2ccccc2)N3CCCNCC3
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2nc(sn2)N3CCCNCC3
CACTVS 3.385C1CNCCN(C1)c2snc(n2)c3ccccc3
Name:1-(3-PHENYL-1,2,4-THIADIAZOL-5-YL)-1,4-DIAZEPANE
ZINC: ZINC000000066264
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).