BioLiP

PDB

BioLiP

PDB CCD ID:

S36

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O3

InChI:

InChI=1S/C19H21NO3/c1-12(2)15-9-16(18(22)10-17(15)21)19(23)20-8-7-13-5-3-4-6-14(13)11-20/h3-6,9-10,12,21-22H,7-8,11H2,1-2H3

InChIKey:

ZBQGGHXOKIRSAH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)c1cc(c(cc1O)O)C(=O)N2CCc3ccccc3C2
ACDLabs 12.01	O=C(c1cc(c(O)cc1O)C(C)C)N3Cc2c(cccc2)CC3
CACTVS 3.385	CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2

Name:

3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone

ZINC:

ZINC000043132782

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).