SEQ2FUN

BioLiP

PDB CCD ID: A1CQ1
Number of entries in BioLiP: 3
Chemical formula: C21 H23 Cl N6 O2
InChI: InChI=1S/C21H23ClN6O2/c1-14-18-19(22)16(21(30)25-13-17(29)27-8-2-3-9-27)12-24-20(18)28(26-14)10-6-15-5-4-7-23-11-15/h4-5,7,11-12H,2-3,6,8-10,13H2,1H3,(H,25,30)
InChIKey: WYZBSXHPELEZFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nn(CCc2cccnc2)c3ncc(C(=O)NCC(=O)N4CCCC4)c(Cl)c13
OpenEye OEToolkits 3.1.0.0Cc1c2c(c(cnc2n(n1)CCc3cccnc3)C(=O)NCC(=O)N4CCCC4)Cl
ACDLabs 14.52O=C(CNC(=O)c1cnc2c(c1Cl)c(C)nn2CCc1cccnc1)N1CCCC1
Name:4-chloro-3-methyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1-[2-(pyridin-3-yl)ethyl]-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).