BioLiP

PDB

BioLiP

PDB CCD ID:

UIN

Number of entries in BioLiP:

Chemical formula:

C20 H24 O3

InChI:

InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1

InChIKey:

UXCLJNSXDNCIIT-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O
ACDLabs 10.04	O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCCC3
OpenEye OEToolkits 1.5.0	CCC(c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O
OpenEye OEToolkits 1.5.0	CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCCC3)OC2=O)O
CACTVS 3.341	CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCCC3)OC2=O

Name:

5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE

DrugBank:

DB08686

ZINC:

ZINC000013741431

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).