BioLiP

PDB

BioLiP

PDB CCD ID:

AAP

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl2 N2 O2

InChI:

InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

InChIKey:

CJPLEFFCVDQQFZ-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)c1ccc(C)cc1N[CH](C(N)=O)c2c(Cl)cccc2Cl
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1)NC(c2c(cccc2Cl)Cl)C(=O)N)C(=O)C
ACDLabs 10.04	Clc1cccc(Cl)c1C(Nc2cc(ccc2C(=O)C)C)C(=O)N
OpenEye OEToolkits 1.5.0	Cc1ccc(c(c1)N[C@@H](c2c(cccc2Cl)Cl)C(=O)N)C(=O)C
CACTVS 3.341	CC(=O)c1ccc(C)cc1N[C@H](C(N)=O)c2c(Cl)cccc2Cl

Name:

ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE

ChEMBL:

CHEMBL1230770

DrugBank:

DB07332

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).