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BioLiP

PDB CCD ID: NDZ
Number of entries in BioLiP: 5
Chemical formula: C11 H17 N O8
InChI: InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1
InChIKey: NRTJEXLNSCGBJU-FQYLSUDWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C2C(C(C(CO2)O)O)OC1(CC(C(=O)O)N)C(=O)O
OpenEye OEToolkits 1.5.0C1[C@@H]2[C@@H]([C@@H]([C@@H](CO2)O)O)O[C@@]1(C[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.341N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(N)CC2(OC1C(OCC(O)C1O)C2)C(=O)O
CACTVS 3.341N[CH](C[C]1(C[CH]2OC[CH](O)[CH](O)[CH]2O1)C(O)=O)C(O)=O
Name:(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
ChEMBL: CHEMBL221868
ZINC: ZINC000035838253
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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