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BioLiP Library

PDB CCD ID: AXP
Number of entries in BioLiP: 2
Chemical formula: C10 H20 N O9 P
InChI: InChI=1S/C10H20NO9P/c1-4(13)11-8-5(14)2-7(21(17,18)19)20-10(8)9(16)6(15)3-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H2,17,18,19)/t5-,6+,7-,8+,9+,10+/m0/s1
InChIKey: QITAGYVZDNZULE-HDBWYCHPSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)C1OC(C(NC(=O)C)C(O)C1)C(O)C(O)CO
OpenEye OEToolkits 1.5.0CC(=O)NC1C(CC(OC1C(C(CO)O)O)P(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H](C[C@@H](O[C@H]1[C@@H]([C@@H](CO)O)O)P(=O)(O)O)O
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)C[C@@H](O[C@H]1[C@H](O)[C@H](O)CO)[P](O)(O)=O
CACTVS 3.341CC(=O)N[CH]1[CH](O)C[CH](O[CH]1[CH](O)[CH](O)CO)[P](O)(O)=O
Name:(1S)-4-acetamido-1,5-anhydro-2,4-dideoxy-1-phosphono-D-glycero-D-galacto-octitol;
4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BETA-D-GALACTO-OCTOPYRANOSYLPHOSPHONIC ACID (AN AXIAL PHOSPHONATE)
DrugBank: DB04561
ZINC: ZINC000005884104
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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