BioLiP

PDB

BioLiP

PDB CCD ID:

A1BGM

Number of entries in BioLiP:

Chemical formula:

C18 H25 Cl N4 O2 S

InChI:

InChI=1S/C18H25ClN4O2S/c1-18(2,11-24)22-17(25)12-5-13(19)7-14(6-12)20-8-15-10-26-16(21-15)9-23(3)4/h5-7,10,20,24H,8-9,11H2,1-4H3,(H,22,25)

InChIKey:

HTINJLWXAVBVIH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)Cc1scc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)n1
ACDLabs 14.52	CN(C)Cc1nc(CNc2cc(cc(Cl)c2)C(=O)NC(C)(C)CO)cs1
OpenEye OEToolkits 3.1.0.0	CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2csc(n2)CN(C)C

Name:

3-chloro-5-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

ChEMBL:

CHEMBL5608047

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).