SEQ2FUN

BioLiP

PDB CCD ID: YX9
Number of entries in BioLiP: 1
Chemical formula: C21 H29 F2 N5 O2
InChI: InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,17-18,29H,1-2,6-7,10-15H2,(H,24,25,26,27)/t17-,18+/m0/s1
InChIKey: ZFXWQALCLYEUAK-ZWKOTPCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C([C@@H](CC[C@H]2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)F
ACDLabs 12.01FC(F)(c1ccccc1)C(O)CCC1CCC(=O)N1CCCCCCc1nnn[NH]1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C(CCC2CCC(=O)N2CCCCCCc3[nH]nnn3)O)(F)F
CACTVS 3.385O[C@H](CC[C@H]1CCC(=O)N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3
CACTVS 3.385O[CH](CC[CH]1CCC(=O)N1CCCCCCc2[nH]nnn2)C(F)(F)c3ccccc3
Name:(5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
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).