BioLiP

PDB

BioLiP

PDB CCD ID:

AJX

Number of entries in BioLiP:

Chemical formula:

C23 H26 N2 O3

InChI:

InChI=1S/C23H26N2O3/c1-27-22-12-16-10-11-25(15-26)21(19(16)13-23(22)28-2)9-5-6-17-14-24-20-8-4-3-7-18(17)20/h3-4,7-8,12-15,21,24H,5-6,9-11H2,1-2H3/t21-/m0/s1

InChIKey:

HGZABGWOLKSXPI-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2CCN(C=O)[C@@H](CCCc3c[nH]c4ccccc34)c2cc1OC
ACDLabs 12.01	c4c3C(CCCc1cnc2ccccc12)N(CCc3cc(c4OC)OC)C=O
CACTVS 3.385	COc1cc2CCN(C=O)[CH](CCCc3c[nH]c4ccccc34)c2cc1OC
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OC)C(N(CC2)C=O)CCCc3c[nH]c4c3cccc4
OpenEye OEToolkits 2.0.6	COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)CCCc3c[nH]c4c3cccc4

Name:

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

ChEMBL:

CHEMBL4572934

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).