SEQ2FUN

BioLiP

PDB CCD ID: A1AR1
Number of entries in BioLiP: 23
Chemical formula: C24 H38 N2 O18
InChI: InChI=1S/C24H38N2O18/c1-8(28)25-15-11(31)4-23(40,21(36)37)43-20(15)18(35)14(6-27)42-24(22(38)39)5-12(32)16(26-9(2)29)19(44-24)17(34)13(33)7-41-10(3)30/h11-20,27,31-35,40H,4-7H2,1-3H3,(H,25,28)(H,26,29)(H,36,37)(H,38,39)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,23+,24+/m0/s1
InChIKey: QVOOKWBBWNXZSQ-AWPLQUQCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](CO)O[C]2(C[CH](O)[CH](NC(C)=O)[CH](O2)[CH](O)[CH](O)COC(C)=O)C(O)=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)O)O
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)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)COC(C)=O)C(O)=O)C(O)=O
ACDLabs 12.01CC(=O)NC1C(O)CC(O)(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
Name:5-acetamido-8-O-(5-acetamido-9-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranonosyl)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic 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).