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BioLiP

PDB CCD ID: GJ6
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N O3
InChI: InChI=1S/C13H19NO3/c1-7(2)14-10-5-3-9-8(12(10)16)4-6-11(15)13(9)17/h4,6-7,10,12,14-17H,3,5H2,1-2H3/t10-,12-/m1/s1
InChIKey: VYPNBBZHLGJXPR-ZYHUDNBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)N[C@@H]1CCc2c(ccc(c2O)O)[C@H]1O
CACTVS 3.385CC(C)N[CH]1CCc2c(O)c(O)ccc2[CH]1O
CACTVS 3.385CC(C)N[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O
OpenEye OEToolkits 2.0.7CC(C)NC1CCc2c(ccc(c2O)O)C1O
Name:(5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol
ChEMBL: CHEMBL6913
ZINC: ZINC000011422450
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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