SEQ2FUN

BioLiP

PDB CCD ID: A1IDP
Number of entries in BioLiP: 2
Chemical formula: C24 H26 F3 N3 O2
InChI: InChI=1S/C24H26F3N3O2/c1-3-23(31)30(15(2)16-4-11-22(24(25,26)27)17(12-16)14-28)19-6-9-20(10-7-19)32-21-8-5-18(29)13-21/h4,6-7,9-12,15,18,21H,3,5,8,13,29H2,1-2H3/t15-,18+,21+/m0/s1
InChIKey: TYGCFJODHANZAI-RRMPHLOHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)OC2CCC(C2)N)C(C)c3ccc(c(c3)C#N)C(F)(F)F
CACTVS 3.385CCC(=O)N([CH](C)c1ccc(c(c1)C#N)C(F)(F)F)c2ccc(O[CH]3CC[CH](N)C3)cc2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccc(cc1)O[C@@H]2CC[C@H](C2)N)[C@@H](C)c3ccc(c(c3)C#N)C(F)(F)F
CACTVS 3.385CCC(=O)N([C@@H](C)c1ccc(c(c1)C#N)C(F)(F)F)c2ccc(O[C@@H]3CC[C@@H](N)C3)cc2
Name:~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-[3-cyano-4-(trifluoromethyl)phenyl]ethyl]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).