SEQ2FUN

BioLiP

PDB CCD ID: MZ1
Number of entries in BioLiP: 2
Chemical formula: C26 H28 F3 N3 O5 S2
InChI: InChI=1S/C26H28F3N3O5S2/c1-16(30-17(2)33)26(35)31-23(11-18-7-4-3-5-8-18)24(34)15-32(14-19-9-6-10-38-19)39(36,37)25-13-21(28)20(27)12-22(25)29/h3-10,12-13,16,23-24,34H,11,14-15H2,1-2H3,(H,30,33)(H,31,35)/t16-,23-,24+/m0/s1
InChIKey: SQOYURLVDZJWFJ-VVMYJBMMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C
CACTVS 3.341C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F
CACTVS 3.341C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F
ACDLabs 10.04O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)C(NC(=O)C)C)Cc2ccccc2)c3cc(F)c(F)cc3F
Name:N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE
ChEMBL: CHEMBL514175
ZINC: ZINC000016052443
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).