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BioLiP

PDB CCD ID: 8DX
Number of entries in BioLiP: 2
Chemical formula: C11 H17 N O7
InChI: InChI=1S/C11H17NO7/c12-6(9(14)15)2-11(10(16)17)3-8-7(19-11)1-5(13)4-18-8/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6-,7+,8+,11+/m0/s1
InChIKey: JVLNPAVKDNEYGY-NRURWVQNSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CC2(OC1C(OCC(O)C1)C2)C(=O)O
OpenEye OEToolkits 1.5.0C1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O)O
CACTVS 3.341N[CH](C[C]1(C[CH]2OC[CH](O)C[CH]2O1)C(O)=O)C(O)=O
CACTVS 3.341N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)C[C@H]2O1)C(O)=O)C(O)=O
Name:(2R,3aR,6S,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
ZINC: ZINC000058638347
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).
  • 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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