BioLiP

PDB

BioLiP

PDB CCD ID:

CJG

Number of entries in BioLiP:

Chemical formula:

C22 H21 Cl2 N3 O3

InChI:

InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)

InChIKey:

PDKDOPJQPKXNCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=CC(=C(CN2CCc3c(Cl)cc(c(Cl)c3C2=O)c4c(C)onc4C)C(=O)N1)C
OpenEye OEToolkits 2.0.6	Cc1c(c(on1)C)c2cc(c3c(c2Cl)C(=O)N(CC3)CC4=C(C=C(NC4=O)C)C)Cl
ACDLabs 12.01	c1(cc(c(c2c1CCN(C2=O)CC3=C(C=C(C)NC3=O)C)Cl)c4c(noc4C)C)Cl

Name:

5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

ChEMBL:

CHEMBL3911017

ZINC:

ZINC000217956943

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).