SEQ2FUN

BioLiP

PDB CCD ID: A1CQS
Number of entries in BioLiP: 3
Chemical formula: C22 H21 N5 O
InChI: InChI=1S/C22H21N5O/c1-16-20-12-19(22(28)25-14-18-8-5-10-23-13-18)15-24-21(20)27(26-16)11-9-17-6-3-2-4-7-17/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,25,28)
InChIKey: XLVHZGUUORIPAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1c2cc(cnc2n(n1)CCc3ccccc3)C(=O)NCc4cccnc4
CACTVS 3.385Cc1nn(CCc2ccccc2)c3ncc(cc13)C(=O)NCc4cccnc4
ACDLabs 14.52O=C(NCc1cccnc1)c1cc2c(nc1)n(nc2C)CCc1ccccc1
Name:3-methyl-1-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-5-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).