SEQ2FUN

BioLiP

PDB CCD ID: K7R
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N4 O S
InChI: InChI=1S/C17H18N4OS/c22-15(9-12-5-8-23-11-12)21-7-2-3-13(10-21)16-14-4-1-6-18-17(14)20-19-16/h1,4-6,8,11,13H,2-3,7,9-10H2,(H,18,19,20)/t13-/m0/s1
InChIKey: YFQQTIRINPYCBC-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c([nH]nc2nc1)C3CCCN(C3)C(=O)Cc4ccsc4
CACTVS 3.385O=C(Cc1cscc1)N2CCC[CH](C2)c3[nH]nc4ncccc34
CACTVS 3.385O=C(Cc1cscc1)N2CCC[C@@H](C2)c3[nH]nc4ncccc34
OpenEye OEToolkits 2.0.7c1cc2c([nH]nc2nc1)[C@H]3CCCN(C3)C(=O)Cc4ccsc4
Name:1-[(3~{S})-3-(2~{H}-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-2-thiophen-3-yl-ethanone
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).