BioLiP

PDB

BioLiP

PDB CCD ID:

QQF

Number of entries in BioLiP:

Chemical formula:

C21 H19 Cl2 N3 O3

InChI:

InChI=1S/C21H19Cl2N3O3/c1-21(26-19(27)12-29-2,14-7-8-16(22)17(23)9-14)20(28)25-18-11-24-10-13-5-3-4-6-15(13)18/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27)/t21-/m1/s1

InChIKey:

MDXYQARUSPNBMR-OAQYLSRUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Cl)C(C)(NC(=O)COC)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	COCC(=O)N[C@@](C)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7	C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC
OpenEye OEToolkits 2.0.7	CC(c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC
CACTVS 3.385	COCC(=O)N[C](C)(C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3

Name:

2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-N~2~-(methoxyacetyl)-L-alaninamide

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).