SEQ2FUN

BioLiP

PDB CCD ID: A1A41
Number of entries in BioLiP: 1
Chemical formula: C11 H10 N4 O2 S2
InChI: InChI=1S/C11H10N4O2S2/c12-9-13-14-10(19-9)18-6-5-15-7-3-1-2-4-8(7)17-11(15)16/h1-4H,5-6H2,(H2,12,13)
InChIKey: GBKTZZQCVCFNNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52O=C1Oc2ccccc2N1CCSc1nnc(N)s1
CACTVS 3.385Nc1sc(SCCN2C(=O)Oc3ccccc23)nn1
OpenEye OEToolkits 3.1.0.0c1ccc2c(c1)N(C(=O)O2)CCSc3nnc(s3)N
Name:3-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazol-2(3H)-one
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).