BioLiP

PDB

BioLiP

PDB CCD ID:

AKO

Number of entries in BioLiP:

Chemical formula:

C23 H26 N2 O3

InChI:

InChI=1S/C23H26N2O3/c1-15-4-6-18-17(13-24-20(18)10-15)5-7-21-19-12-23(28-3)22(27-2)11-16(19)8-9-25(21)14-26/h4,6,10-14,21,24H,5,7-9H2,1-3H3/t21-/m0/s1

InChIKey:

OIDQRHGTWLIKKZ-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)[nH]cc2CC[C@H]3c4cc(c(cc4CCN3C=O)OC)OC
ACDLabs 12.01	c2c1C(N(CCc1cc(c2OC)OC)C=O)CCc3cnc4c3ccc(c4)C
CACTVS 3.385	COc1cc2CCN(C=O)[CH](CCc3c[nH]c4cc(C)ccc34)c2cc1OC
CACTVS 3.385	COc1cc2CCN(C=O)[C@@H](CCc3c[nH]c4cc(C)ccc34)c2cc1OC
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)[nH]cc2CCC3c4cc(c(cc4CCN3C=O)OC)OC

Name:

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

ChEMBL:

CHEMBL4527894

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).