SEQ2FUN

BioLiP

PDB CCD ID: NM9
Number of entries in BioLiP: 3
Chemical formula: C12 H22 N2 O7
InChI: InChI=1S/C12H22N2O7/c1-5(11(13)18)20-10-8(14-6(2)16)12(19-3)21-7(4-15)9(10)17/h5,7-10,12,15,17H,4H2,1-3H3,(H2,13,18)(H,14,16)/t5-,7-,8-,9-,10-,12-/m1/s1
InChIKey: RDTUJRBFQHDOEJ-PKKPQKKZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](C(=O)N)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OC)NC(=O)C
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](O[CH](C)C(N)=O)[CH]1NC(C)=O
CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(N)=O)[C@H]1NC(C)=O
OpenEye OEToolkits 1.7.6CC(C(=O)N)OC1C(C(OC(C1O)CO)OC)NC(=O)C
ACDLabs 12.01O=C(N)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C
Name:methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucopyranoside;
(2R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]oxypropanamide;
methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-beta-D-glucoside;
methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-D-glucoside;
methyl 2-acetamido-3-O-[(2R)-1-amino-1-oxopropan-2-yl]-2-deoxy-glucoside
ZINC: ZINC000060292646
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).