SEQ2FUN

BioLiP

PDB CCD ID: I2K
Number of entries in BioLiP: 2
Chemical formula: C23 H39 N O19
InChI: InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13-,14+,15+,16-,17+,18+,19-,20-,21-,23-/m0/s1
InChIKey: OIZGSVFYNBZVIK-KYPQSLRHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N[C@H]1[C@H](C[C@@](O[C@@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O
CACTVS 3.385CC(=O)N[C@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)(O[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]([CH](O)CO)[CH](O)[CH](O)C=O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
Name:3-sialyllactose
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).