SEQ2FUN

BioLiP

PDB CCD ID: 7BW
Number of entries in BioLiP: 1
Chemical formula: C15 H17 F N2 O2
InChI: InChI=1S/C15H17FN2O2/c1-15(2)8-14(19)18(10-15)5-6-20-12-3-4-13(16)11(7-12)9-17/h3-4,7H,5-6,8,10H2,1-2H3
InChIKey: GRUADGBFIDAGDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(CC(=O)N(C1)CCOc2ccc(c(c2)C#N)F)C
CACTVS 3.385CC1(C)CN(CCOc2ccc(F)c(c2)C#N)C(=O)C1
Name:5-[2-(4,4-dimethyl-2-oxidanylidene-pyrrolidin-1-yl)ethoxy]-2-fluoranyl-benzenecarbonitrile
ChEMBL: CHEMBL3975283
ZINC: ZINC000584905373
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).