BioLiP

PDB

BioLiP

PDB CCD ID:

AH6

Number of entries in BioLiP:

Chemical formula:

C13 H17 N O3

InChI:

InChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3

InChIKey:

ARDPDBIUWVOVEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOc1cc2c(cc1OC)CN(CC2)C=O
CACTVS 3.385	CCOc1cc2CCN(Cc2cc1OC)C=O
ACDLabs 12.01	c2c1CN(CCc1cc(c2OC)OCC)C=O

Name:

6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

ChEMBL:

CHEMBL4525913

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).