SEQ2FUN

BioLiP

PDB CCD ID: FQ1
Number of entries in BioLiP: 2
Chemical formula: C29 H38 F2 N2 O8 S
InChI: InChI=1S/C29H38F2N2O8S/c1-18(2)16-33(42(36,37)23-6-4-22(38-3)5-7-23)17-26(34)25(14-19-12-20(30)15-21(31)13-19)32-29(35)41-27-9-11-40-28-24(27)8-10-39-28/h4-7,12-13,15,18,24-28,34H,8-11,14,16-17H2,1-3H3,(H,32,35)/t24-,25-,26+,27-,28+/m0/s1
InChIKey: HRXJYCTXLRLZAD-AJIIGFCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1cc(cc(c1)F)F)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1cc(cc(c1)F)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34
ACDLabs 12.01c1(OC)ccc(cc1)S(=O)(N(CC(C(Cc2cc(cc(c2)F)F)NC(=O)OC3CCOC4OCCC34)O)CC(C)C)=O
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2cc(F)cc(F)c2)NC(=O)O[CH]3CCO[CH]4OCC[CH]34
Name:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
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).