SEQ2FUN

BioLiP

PDB CCD ID: VP2
Number of entries in BioLiP: 1
Chemical formula: C20 H17 F2 N3 O3
InChI: InChI=1S/C20H17F2N3O3/c21-19(22)12-24-20(26)7-9-27-17-4-1-2-5-18(17)28-16-6-3-8-25-13-14(11-23)10-15(16)25/h1-6,8,10,13,19H,7,9,12H2,(H,24,26)
InChIKey: PTNLADVCXMBZFS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)CNC(=O)CCOc1ccccc1Oc2cccn3cc(cc23)C#N
ACDLabs 12.01FC(F)CNC(=O)CCOc1ccccc1Oc1cccn2cc(cc12)C#N
OpenEye OEToolkits 2.0.7c1ccc(c(c1)OCCC(=O)NCC(F)F)Oc2cccn3c2cc(c3)C#N
Name:3-(2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)-N-(2,2-difluoroethyl)propanamide
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).