BioLiP

PDB

BioLiP

PDB CCD ID:

QIT

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl2 N3 O

InChI:

InChI=1S/C18H15Cl2N3O/c1-21-17(11-6-7-14(19)15(20)8-11)18(24)23-16-10-22-9-12-4-2-3-5-13(12)16/h2-10,17,21H,1H3,(H,23,24)/t17-/m0/s1

InChIKey:

TXAXJHHNYJHGRH-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3
ACDLabs 12.01	Clc1ccc(cc1Cl)C(NC)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	CN[C@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
CACTVS 3.385	CN[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7	CNC(c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3

Name:

(2S)-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)-2-(methylamino)acetamide

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).