BioLiP

PDB

BioLiP

PDB CCD ID:

FTX

Number of entries in BioLiP:

Chemical formula:

C21 H21 Cl N2 O3

InChI:

InChI=1S/C21H21ClN2O3/c1-26-19-9-13-6-7-24(12-25)18(16(13)10-20(19)27-2)8-14-11-23-21-15(14)4-3-5-17(21)22/h3-5,9-12,18,23H,6-8H2,1-2H3/t18-/m0/s1

InChIKey:

FTUNSSCAXJNFIZ-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)[C@@H](N(CC2)C=O)Cc3c[nH]c4c3cccc4Cl
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)C(N(CC2)C=O)Cc3c[nH]c4c3cccc4Cl
CACTVS 3.385	COc1cc2CCN(C=O)[CH](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC
CACTVS 3.385	COc1cc2CCN(C=O)[C@@H](Cc3c[nH]c4c(Cl)cccc34)c2cc1OC

Name:

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

ChEMBL:

CHEMBL4848137

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).