BioLiP

PDB

BioLiP

PDB CCD ID:

QGX

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl2 N3 O

InChI:

InChI=1S/C17H13Cl2N3O/c18-13-6-5-10(7-14(13)19)16(20)17(23)22-15-9-21-8-11-3-1-2-4-12(11)15/h1-9,16H,20H2,(H,22,23)/t16-/m1/s1

InChIKey:

WYMRTHFDSBYEJI-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1Cl)C(N)C(=O)Nc1cncc2ccccc21
CACTVS 3.385	N[CH](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)N
CACTVS 3.385	N[C@@H](C(=O)Nc1cncc2ccccc12)c3ccc(Cl)c(Cl)c3

Name:

(2R)-2-amino-2-(3,4-dichlorophenyl)-N-(isoquinolin-4-yl)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).