SEQ2FUN

BioLiP

PDB CCD ID: 1A6
Number of entries in BioLiP: 1
Chemical formula: C11 H10 N4 O S
InChI: InChI=1S/C11H10N4OS/c1-8-6-9(16-14-8)7-17-11-13-12-10-4-2-3-5-15(10)11/h2-6H,7H2,1H3
InChIKey: OHGHXAMWUPRSET-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01S(c1nnc2ccccn12)Cc3onc(c3)C
OpenEye OEToolkits 1.7.6Cc1cc(on1)CSc2nnc3n2cccc3
CACTVS 3.370Cc1cc(CSc2nnc3ccccn23)on1
Name:3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
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).