SEQ2FUN

BioLiP

PDB CCD ID: A1BIX
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N7 O2
InChI: InChI=1S/C20H19N7O2/c1-3-29-14-6-4-5-13(9-14)15-10-18(28)22-20-19(15)12(2)24-27(20)17-8-7-16-23-21-11-26(16)25-17/h4-9,11,15H,3,10H2,1-2H3,(H,22,28)/t15-/m0/s1
InChIKey: CAXXQNPHWIAQRY-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCOc1cccc(c1)[C@@H]2CC(=O)Nc3c2c(nn3c4ccc5nncn5n4)C
ACDLabs 14.52CCOc1cccc(c1)C1CC(=O)Nc2c1c(C)nn2c1ccc2nncn2n1
OpenEye OEToolkits 3.1.0.0CCOc1cccc(c1)C2CC(=O)Nc3c2c(nn3c4ccc5nncn5n4)C
CACTVS 3.385CCOc1cccc(c1)[CH]2CC(=O)Nc3n(nc(C)c23)c4ccc5nncn5n4
CACTVS 3.385CCOc1cccc(c1)[C@@H]2CC(=O)Nc3n(nc(C)c23)c4ccc5nncn5n4
Name:(4S)-4-(3-ethoxyphenyl)-3-methyl-1-[(4R)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-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).