SEQ2FUN

BioLiP

PDB CCD ID: I5D
Number of entries in BioLiP: 2
Chemical formula: C19 H17 N5 O2 S
InChI: InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)
InChIKey: ZTYHZMAZUWOXNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)CSc1nc(N)c(C#N)c(c2ccc(OCC3CC3)cc2)c1C#N
OpenEye OEToolkits 2.0.7c1cc(ccc1c2c(c(nc(c2C#N)SCC(=O)N)N)C#N)OCC3CC3
Name:2-[6-azanyl-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl]sulfanylethanamide
ChEMBL: CHEMBL4202825
ZINC: ZINC000034641324
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).