BioLiP

PDB

BioLiP

PDB CCD ID:

HZS

Number of entries in BioLiP:

Chemical formula:

C19 H24 O4

InChI:

InChI=1S/C19H24O4/c1-12-9-15(20)19(16(21)10-12)17(22)11-23-18-8-4-6-13-5-2-3-7-14(13)18/h2-8,12,15-17,19-22H,9-11H2,1H3/t12-,15+,16-,17-,19-/m1/s1

InChIKey:

LTDHFDASOVNXLA-ZJADBGPTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc23)[CH](O)C1
OpenEye OEToolkits 2.0.7	CC1C[C@H](C([C@H](C1)O)[C@@H](COc2cccc3c2cccc3)O)O
CACTVS 3.385	C[C@H]1C[C@@H](O)[C@H]([C@H](O)COc2cccc3ccccc23)[C@@H](O)C1
OpenEye OEToolkits 2.0.7	CC1CC(C(C(C1)O)C(COc2cccc3c2cccc3)O)O

Name:

(1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-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).