SEQ2FUN

BioLiP

PDB CCD ID: A1BYT
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N5 O S
InChI: InChI=1S/C14H13N5OS/c20-14(12-9-2-1-5-15-13(9)19-18-12)16-6-11-17-10(7-21-11)8-3-4-8/h1-2,5,7-8H,3-4,6H2,(H,16,20)(H,15,18,19)
InChIKey: NPIYFDZRXNUFFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCc1scc(n1)C2CC2)c3n[nH]c4ncccc34
ACDLabs 14.52O=C(NCc1nc(cs1)C1CC1)c1n[NH]c2ncccc21
OpenEye OEToolkits 3.1.0.0c1cc2c(n[nH]c2nc1)C(=O)NCc3nc(cs3)C4CC4
Name:N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-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).