BioLiP

PDB

BioLiP

PDB CCD ID:

GJ6

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)N[C@@H]1CCc2c(ccc(c2O)O)[C@H]1O
CACTVS 3.385	CC(C)N[CH]1CCc2c(O)c(O)ccc2[CH]1O
CACTVS 3.385	CC(C)N[C@@H]1CCc2c(O)c(O)ccc2[C@H]1O
OpenEye OEToolkits 2.0.7	CC(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, Lydia 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).