BioLiP

PDB

BioLiP

PDB CCD ID:

QKI

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl2 N2 O2

InChI:

InChI=1S/C17H12Cl2N2O2/c18-13-6-5-10(7-14(13)19)16(22)17(23)21-15-9-20-8-11-3-1-2-4-12(11)15/h1-9,16,22H,(H,21,23)/t16-/m0/s1

InChIKey:

CKFWJQDYTZGUBQ-INIZCTEOSA-N

SMILES:

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

Name:

(2S)-2-(3,4-dichlorophenyl)-2-hydroxy-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).