SEQ2FUN

BioLiP

PDB CCD ID: A1BQU
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N5 O2
InChI: InChI=1S/C13H13N5O2/c1-18-12-10(3-2-5-14-12)11(17-18)13(19)15-6-4-9-7-20-8-16-9/h2-3,5,7-8H,4,6H2,1H3,(H,15,19)
InChIKey: CQXUVXZMIRAKCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52Cn1nc(C(=O)NCCc2cocn2)c2cccnc21
OpenEye OEToolkits 3.1.0.0Cn1c2c(cccn2)c(n1)C(=O)NCCc3cocn3
CACTVS 3.385Cn1nc(C(=O)NCCc2cocn2)c3cccnc13
Name:1-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
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).