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BioLiP

PDB CCD ID: G1I
Number of entries in BioLiP: 79
Chemical formula: C11 H15 N O3
InChI: InChI=1S/C11H15NO3/c1-12-8-4-2-7-6(10(8)14)3-5-9(13)11(7)15/h3,5,8,10,12-15H,2,4H2,1H3/t8-,10-/m1/s1
InChIKey: VJBMHARWYAGTQQ-PSASIEDQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC1CCc2c(ccc(c2O)O)C1O
CACTVS 3.385CN[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O
CACTVS 3.385CN[CH]1CCc2c(O)c(O)ccc2[CH]1O
OpenEye OEToolkits 2.0.7CN[C@@H]1CCc2c(ccc(c2O)O)[C@H]1O
Name:(5R,6R)-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
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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