SEQ2FUN

BioLiP

PDB CCD ID: 7ON
Number of entries in BioLiP: 4
Chemical formula: C31 H46 F3 N5 O6
InChI: InChI=1S/C31H46F3N5O6/c32-31(33,34)30(45)38-23(17-7-2-1-3-8-17)29(44)39-16-19-9-6-12-21(19)24(39)27(42)37-22(15-18-13-14-35-26(18)41)25(40)28(43)36-20-10-4-5-11-20/h17-25,40H,1-16H2,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t18-,19-,21-,22-,23-,24-,25+/m0/s1
InChIKey: FMXUVDFVVNRAMG-IFCRGVKQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C4CCCCC4)C(=O)NC5CCCC5
OpenEye OEToolkits 2.0.7C1CCC(CC1)C(C(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)C(C(=O)NC5CCCC5)O)NC(=O)C(F)(F)F
CACTVS 3.385O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3CCC[CH]3CN2C(=O)[CH](NC(=O)C(F)(F)F)C4CCCCC4)C(=O)NC5CCCC5
OpenEye OEToolkits 2.0.7C1CCC(CC1)[C@@H](C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@H](C(=O)NC5CCCC5)O)NC(=O)C(F)(F)F
Name:Leritrelvir bound form
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).