BioLiP

PDB

BioLiP

PDB CCD ID:

NIU

Number of entries in BioLiP:

Chemical formula:

C19 H22 O3

InChI:

InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1

InChIKey:

YKJXQZGJGDTEOC-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O
CACTVS 3.341	CC[CH](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O
ACDLabs 10.04	O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3
OpenEye OEToolkits 1.5.0	CC[C@@H](c1ccccc1)C2=C(C3=C(CCCCC3)OC2=O)O
CACTVS 3.341	CC[C@@H](c1ccccc1)C2=C(O)C3=C(CCCCC3)OC2=O

Name:

6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE

DrugBank:

DB08274

ZINC:

ZINC000013741430

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).