BioLiP

PDB

BioLiP

PDB CCD ID:

ON2

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl2 N5 O2 S

InChI:

InChI=1S/C16H15Cl2N5O2S/c1-7-12(17)13(18)14(20-7)15(25)23-16-22-9-3-2-8(6-10(9)26-16)21-11(24)4-5-19/h2-3,6,20H,4-5,19H2,1H3,(H,21,24)(H,22,23,25)

InChIKey:

RVKKBUSSKLNKTC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(c([nH]1)C(=O)Nc2nc3ccc(cc3s2)NC(=O)CCN)Cl)Cl
CACTVS 3.385	Cc1[nH]c(C(=O)Nc2sc3cc(NC(=O)CCN)ccc3n2)c(Cl)c1Cl

Name:

N-[6-(3-azanylpropanoylamino)-1,3-benzothiazol-2-yl]-3,4-bis(chloranyl)-5-methyl-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL4803858

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).