BioLiP

PDB

BioLiP

PDB CCD ID:

2HJ

Number of entries in BioLiP:

Chemical formula:

C23 H25 N3 O3 S

InChI:

InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)

InChIKey:

NGQPRVWTFNBUHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1cccnc1)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 1.7.6	CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3
CACTVS 3.385	CC(C)(C)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3

Name:

4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide

ChEMBL:

CHEMBL3105156

DrugBank:

DB16761

ZINC:

ZINC000000630739

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).