SEQ2FUN

BioLiP

PDB CCD ID: SWC
Number of entries in BioLiP: 0
Chemical formula: C20 H33 F N3 O10 P S
InChI: InChI=1S/C20H33FN3O10PS/c1-20(2,13-34-35(29,30)31)18(27)19(28)24-12-9-17(26)23-11-8-16(25)22-10-7-14-3-5-15(6-4-14)36(21,32)33/h3-6,18,27,32-33H,7-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H2,29,30,31)/t18-/m0/s1
InChIKey: AWRGUSCDENOWAW-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)S(O)(O)F)O
OpenEye OEToolkits 2.0.7CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)S(O)(O)F)O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S](O)(O)F
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCC(=O)NCCc1ccc(cc1)[S](O)(O)F
ACDLabs 12.01OS(F)(O)c1ccc(CCNC(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)cc1
Name:N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
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).