BioLiP

PDB

BioLiP

PDB CCD ID:

G3O

Number of entries in BioLiP:

Chemical formula:

C20 H27 N O3

InChI:

InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m0/s1

InChIKey:

QLJOSZATCBCBDR-XTKNRUCHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[C@@H]1O[C@@H](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1[C@@H](O[C@@H](C2)C34CC5CC(C3)CC(C5)C4)CN)O)O
CACTVS 3.385	NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.7	c1cc(c(c2c1C(OC(C2)C34CC5CC(C3)CC(C5)C4)CN)O)O

Name:

(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol

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).