BioLiP

PDB

BioLiP

PDB CCD ID:

04T

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O5 S

InChI:

InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)

InChIKey:

JXZXJHWSQKISBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(=O)Nc1ccc(Nc2ccc(cc2[N+]([O-])=O)[S](C)(=O)=O)cc1
ACDLabs 12.01	O=S(=O)(c2cc(c(Nc1ccc(NC(=O)C)cc1)cc2)[N+]([O-])=O)C
OpenEye OEToolkits 1.7.6	CC(=O)Nc1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C

Name:

N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide

ChEMBL:

CHEMBL4112856

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).