SEQ2FUN

BioLiP

PDB CCD ID: 8LM
Number of entries in BioLiP: 4
Chemical formula: C21 H26 N4 O8
InChI: InChI=1S/C21H26N4O8/c1-10(2)20(30)22-14-17(29)15(19(21(31)32)33-18(14)16(28)13(27)9-26)25-8-12(23-24-25)11-6-4-3-5-7-11/h3-8,10,13-14,16-18,26-29H,9H2,1-2H3,(H,22,30)(H,31,32)/t13-,14-,16-,17-,18-/m1/s1
InChIKey: HLCFXRXMEMQOHX-RTKZEXODSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(=O)N[C@@H]1[C@H](C(=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3)O
OpenEye OEToolkits 2.0.6CC(C)C(=O)NC1C(C(=C(OC1C(C(CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3)O
CACTVS 3.385CC(C)C(=O)N[CH]1[CH](O)C(=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O)n2cc(nn2)c3ccccc3
CACTVS 3.385CC(C)C(=O)N[C@@H]1[C@@H](O)C(=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)n2cc(nn2)c3ccccc3
ACDLabs 12.01C(=O)(NC1C(O)C(=C(C(O)=O)OC1C(C(CO)O)O)n3cc(c2ccccc2)nn3)C(C)C
Name:2,6-anhydro-3,5-dideoxy-5-[(2-methylpropanoyl)amino]-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-enoni c 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).