SEQ2FUN

BioLiP

PDB CCD ID: 6Y2
Number of entries in BioLiP: 12
Chemical formula: C22 H31 N3 O13
InChI: InChI=1S/C22H31N3O13/c1-9(28)23-15-18(31)17(30)13(7-26)36-22(15)38-20-14(8-27)37-21(16(19(20)32)24-10(2)29)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15-,16-,17+,18-,19-,20-,21-,22+/m1/s1
InChIKey: HWBFEVWOQMUQIE-BFKOZBEUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO)Oc3ccc(cc3)[N+]([O-])=O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3ccc(cc3)[N+]([O-])=O
OpenEye OEToolkits 2.0.5CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)NC(=O)C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)O
Name:~{N}-[(2~{S},3~{R},4~{R},5~{R},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-oxidanyl-oxan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide
ZINC: ZINC000263616273
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).