BioLiP

PDB

BioLiP

PDB CCD ID:

CM6

Number of entries in BioLiP:

Chemical formula:

C19 H15 N5 O3 S2

InChI:

InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)/t17-/m0/s1

InChIKey:

ADRNPUSZBRQDBG-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@@H](C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4
ACDLabs 10.04	O=C(Nc1ccncc1)C(c2ccccc2)NS(=O)(=O)c3cccc4nsnc34
CACTVS 3.341	O=C(Nc1ccncc1)[C@@H](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4
CACTVS 3.341	O=C(Nc1ccncc1)[CH](N[S](=O)(=O)c2cccc3nsnc23)c4ccccc4
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(C(=O)Nc2ccncc2)NS(=O)(=O)c3cccc4c3nsn4

Name:

(2S)-2-[(2,1,3-BENZOTHIADIAZOL-4-YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE

DrugBank:

DB07568

ZINC:

ZINC000016051895

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).