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BioLiP

PDB CCD ID: 9DX
Number of entries in BioLiP: 2
Chemical formula: C11 H17 N O7
InChI: InChI=1S/C11H17NO7/c12-5(9(14)15)3-11(10(16)17)4-7-8(19-11)6(13)1-2-18-7/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/t5-,6+,7+,8+,11+/m0/s1
InChIKey: KHYCZTHJICFSLU-XMURUDDGSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)CC2(OC1C(OCCC1O)C2)C(=O)O
OpenEye OEToolkits 1.5.0C1CO[C@@H]2C[C@](O[C@@H]2[C@@H]1O)(C[C@@H](C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.5.0C1COC2CC(OC2C1O)(CC(C(=O)O)N)C(=O)O
CACTVS 3.341N[C@@H](C[C@@]1(C[C@H]2OCC[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O
CACTVS 3.341N[CH](C[C]1(C[CH]2OCC[CH](O)[CH]2O1)C(O)=O)C(O)=O
Name:(2R,3aR,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-7-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid
ZINC: ZINC000035837997
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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