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BioLiP

PDB CCD ID: 88A
Number of entries in BioLiP: 2
Chemical formula: C23 H23 N5 O3 S
InChI: InChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26)
InChIKey: UUVZHZJBZYONMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CS(=O)(=O)c1ccc(cc1)c2cccn3c2nc(n3)Nc4ccc(cc4)N5CCOCC5
ACDLabs 12.01O=S(=O)(c1ccc(cc1)c2cccn3nc(nc23)Nc5ccc(N4CCOCC4)cc5)C
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4ccc(cc4)N5CCOCC5)nc23
Name:8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;
[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
ChEMBL: CHEMBL2062803
ZINC: ZINC000068247682
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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