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BioLiP

PDB CCD ID: 7L0
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N5 O3 S
InChI: InChI=1S/C14H13N5O3S/c1-9(20)16-14-17-13-4-3-10(8-19(13)18-14)11-5-12(7-15-6-11)23(2,21)22/h3-8H,1-2H3,(H,16,18,20)
InChIKey: RCRCKEODQLBHAY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)Nc1nc2ccc(cn2n1)c3cc(cnc3)S(=O)(=O)C
ACDLabs 12.01O=S(=O)(c3cc(c1cn2nc(nc2cc1)NC(=O)C)cnc3)C
CACTVS 3.385CC(=O)Nc1nn2cc(ccc2n1)c3cncc(c3)[S](C)(=O)=O
Name:N-[6-(5-methylsulfonylpyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethanamide
ChEMBL: CHEMBL2059907
ZINC: ZINC000084688123
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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