SEQ2FUN

BioLiP

PDB CCD ID: A1JJO
Number of entries in BioLiP: 6
Chemical formula: C34 H40 N8 O11
InChI: InChI=1S/C34H40N8O11/c1-19-35-15-28(42(51)52)41(19)18-25(44)17-40-16-24(38-39-40)12-34(33(49)50)13-26(45)29(37-20(2)43)31(53-34)30(47)27(46)14-36-32(48)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-11,15-16,25-27,29-31,44-47H,12-14,17-18H2,1-2H3,(H,36,48)(H,37,43)(H,49,50)/t25-,26-,27-,29+,30-,31+,34+/m0/s1
InChIKey: FRIYQLBYRJJVKV-OVWAZNNTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](Cc2cn(C[CH](O)Cn3c(C)ncc3[N](=O)=O)nn2)(O[CH]1[CH](O)[CH](O)CNC(=O)c4ccc(cc4)c5ccccc5)C(O)=O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@@](Cc2cn(C[C@H](O)Cn3c(C)ncc3[N](=O)=O)nn2)(O[C@H]1[C@@H](O)[C@@H](O)CNC(=O)c4ccc(cc4)c5ccccc5)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ncc(n1CC(Cn2cc(nn2)CC3(CC(C(C(O3)C(C(CNC(=O)c4ccc(cc4)c5ccccc5)O)O)NC(=O)C)O)C(=O)O)O)N(=O)=O
OpenEye OEToolkits 2.0.7Cc1ncc(n1C[C@H](Cn2cc(nn2)C[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@H]([C@H](CNC(=O)c4ccc(cc4)c5ccccc5)O)O)NC(=O)C)O)C(=O)O)O)N(=O)=O
Name:(2R,4S,5R,6R)-5-acetamido-6-[(1S,2S)-1,2-bis(oxidanyl)-3-[(4-phenylphenyl)carbonylamino]propyl]-2-[[1-[(2R)-3-(2-methyl-5-nitro-imidazol-1-yl)-2-oxidanyl-propyl]-1,2,3-triazol-4-yl]methyl]-4-oxidanyl-oxane-2-carboxylic acid
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).