BioLiP

PDB

BioLiP

PDB CCD ID:

805

Number of entries in BioLiP:

Chemical formula:

C16 H15 N3 O4 S

InChI:

InChI=1S/C16H15N3O4S/c1-12-2-4-14(5-3-12)24(21,22)19-8-6-13(11-19)16(20)18-10-15-17-7-9-23-15/h2-9,11H,10H2,1H3,(H,18,20)

InChIKey:

ZNWZRQDRLJHYOE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)n2ccc(c2)C(=O)NCc3ncco3
CACTVS 3.385	Cc1ccc(cc1)[S](=O)(=O)n2ccc(c2)C(=O)NCc3occn3

Name:

1-(4-methylphenyl)sulfonyl-N-(1,3-oxazol-2-ylmethyl)pyrrole-3-carboxamide

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).