SEQ2FUN

BioLiP

PDB CCD ID: UEU
Number of entries in BioLiP: 1
Chemical formula: C28 H27 F2 N3 O2
InChI: InChI=1S/C28H27F2N3O2/c1-28(2,35)14-17-3-7-23(26(30)11-17)22-8-6-19(27(34)33-10-9-21(32)16-33)12-24(22)18-4-5-20(15-31)25(29)13-18/h3-8,11-13,21,35H,9-10,14,16,32H2,1-2H3/t21-/m1/s1
InChIKey: SADVGAWKLORBLA-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(O)Cc1ccc(c(F)c1)c2ccc(cc2c3ccc(C#N)c(F)c3)C(=O)N4CC[CH](N)C4
CACTVS 3.385CC(C)(O)Cc1ccc(c(F)c1)c2ccc(cc2c3ccc(C#N)c(F)c3)C(=O)N4CC[C@@H](N)C4
OpenEye OEToolkits 2.0.7CC(C)(Cc1ccc(c(c1)F)c2ccc(cc2c3ccc(c(c3)F)C#N)C(=O)N4CCC(C4)N)O
OpenEye OEToolkits 2.0.7CC(C)(Cc1ccc(c(c1)F)c2ccc(cc2c3ccc(c(c3)F)C#N)C(=O)N4CC[C@H](C4)N)O
Name:4-[5-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-2-[2-fluoranyl-4-(2-methyl-2-oxidanyl-propyl)phenyl]phenyl]-2-fluoranyl-benzenecarbonitrile
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).