BioLiP

PDB

BioLiP

PDB CCD ID:

458

Number of entries in BioLiP:

Chemical formula:

C16 H20 O3

InChI:

InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1

InChIKey:

XXIFNRNIQJKFLP-XHSDSOJGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CC[C@]2(C[C@@H]1[C@H](OC2)c3ccc(cc3)O)CO
CACTVS 3.341	CC1=CC[C@]2(CO)CO[C@@H]([C@H]1C2)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0	CC1=CCC2(CC1C(OC2)c3ccc(cc3)O)CO
ACDLabs 10.04	Oc1ccc(cc1)C2OCC3(CC=C(C2C3)C)CO
CACTVS 3.341	CC1=CC[C]2(CO)CO[CH]([CH]1C2)c3ccc(O)cc3

Name:

4-[(1S,2S,5S)-5-(HYDROXYMETHYL)-8-METHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL

ChEMBL:

CHEMBL193676

DrugBank:

DB07086

ZINC:

ZINC000013643322

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).