SEQ2FUN

BioLiP

PDB CCD ID: A1AR2
Number of entries in BioLiP: 3
Chemical formula: C30 H48 N2 O23
InChI: InChI=1S/C30H48N2O23/c1-9(35)31-17-12(38)4-29(27(46)47,53-23(17)19(41)14(40)8-50-11(3)37)52-16(7-34)21(43)24-18(32-10(2)36)13(39)5-30(54-24,28(48)49)55-25-20(42)15(6-33)51-26(45)22(25)44/h12-26,33-34,38-45H,4-8H2,1-3H3,(H,31,35)(H,32,36)(H,46,47)(H,48,49)/t12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26+,29+,30-/m0/s1
InChIKey: ALEOESPMSZWCJB-UWTPESSMSA-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[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O
ACDLabs 12.01CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(O)C2O)(OC1C(O)C(CO)OC1(CC(O)C(NC(C)=O)C(O1)C(O)C(O)COC(C)=O)C(=O)O)C(=O)O
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](O[CH](CO)[CH](O)[CH]2O[C](C[CH](O)[CH]2NC(C)=O)(O[CH]3[CH](O)[CH](O)O[CH](CO)[CH]3O)C(O)=O)(O[CH]1[CH](O)[CH](O)COC(C)=O)C(O)=O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)C(O)=O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1C(CC(OC1C(C(CO)OC2(CC(C(C(O2)C(C(COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)OC3C(C(OC(C3O)O)CO)O)O
Name:5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl-(2->3)-beta-D-galactopyranose
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).