BioLiP

PDB

BioLiP

PDB CCD ID:

7NP

Number of entries in BioLiP:

Chemical formula:

C12 H14 O2

InChI:

InChI=1S/C12H14O2/c1-8-3-4-9-5-6-10(14-2)7-11(9)12(8)13/h5-8H,3-4H2,1-2H3/t8-/m0/s1

InChIKey:

YVPRDJIRFPVNJW-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2CC[C@H](C)C(=O)c2c1
CACTVS 3.385	COc1ccc2CC[CH](C)C(=O)c2c1
OpenEye OEToolkits 1.7.6	CC1CCc2ccc(cc2C1=O)OC
OpenEye OEToolkits 1.7.6	C[C@H]1CCc2ccc(cc2C1=O)OC
ACDLabs 12.01	O=C2c1c(ccc(OC)c1)CCC2C

Name:

(2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one;
Bound form of 7-METHOXY-2-(PIPERIDIN-1-YLMETHYL)-3,4-DIHYDRONAPHTHALEN-1(2H)-ONE HYDROCHLORDIDE

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).