BioLiP

PDB

BioLiP

PDB CCD ID:

AJL

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O3

InChI:

InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1

InChIKey:

KJLYODHJNMBXRK-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4
CACTVS 3.385	COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4ccccc34)c2cc1OC
ACDLabs 12.01	c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
CACTVS 3.385	COc1cc2CCN(C=O)[CH](Cc3c[nH]c4ccccc34)c2cc1OC

Name:

(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

ChEMBL:

CHEMBL4466435

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).