SEQ2FUN

BioLiP

PDB CCD ID: A1AVJ
Number of entries in BioLiP: 1
Chemical formula: C16 H32 N4 O8
InChI: InChI=1S/C16H32N4O8/c1-5(22)20-9(4-21)12(25)15-10(23)3-8(19)16(28-15)27-14-7(18)2-6(17)11(24)13(14)26/h6-16,21,23-26H,2-4,17-19H2,1H3,(H,20,22)/t6-,7+,8-,9+,10+,11+,12-,13-,14-,15+,16+/m1/s1
InChIKey: MJGXTLDNWXSQPF-JBBPOTEGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)NC(CO)C(C1C(CC(C(O1)OC2C(CC(C(C2O)O)N)N)N)O)O
CACTVS 3.385CC(=O)N[CH](CO)[CH](O)[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O)[CH](N)C[CH]1O
ACDLabs 12.01CC(=O)NC(CO)C(O)C1OC(OC2C(O)C(O)C(N)CC2N)C(N)CC1O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H](CO)[C@H]([C@@H]1[C@H](C[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)N)N)N)O)O
CACTVS 3.385CC(=O)N[C@@H](CO)[C@@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)C[C@@H]1O
Name:(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 7-acetamido-2-amino-2,3,7-trideoxy-L-glycero-alpha-D-allo-octopyranoside
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).