BioLiP

PDB

BioLiP

PDB CCD ID:

G4C

Number of entries in BioLiP:

Chemical formula:

C24 H29 Cl2 N O3

InChI:

InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1

InChIKey:

XHCSBQBBGNQINS-DOTOQJQBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1c2cccc(c2C[C@@H](N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O
CACTVS 3.385	C[CH]1N([CH](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl
OpenEye OEToolkits 2.0.7	CC1c2cccc(c2CC(N1C(=O)Cc3c(cccc3Cl)Cl)CO)CCC(C)(C)O
CACTVS 3.385	C[C@@H]1N([C@@H](CO)Cc2c(CCC(C)(C)O)cccc12)C(=O)Cc3c(Cl)cccc3Cl

Name:

2-[2,6-bis(chloranyl)phenyl]-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(3-methyl-3-oxidanyl-butyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

ChEMBL:

CHEMBL3421729

ZINC:

ZINC000220050656

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).