BioLiP

PDB

BioLiP

PDB CCD ID:

CMW

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O4 S

InChI:

InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)

InChIKey:

ITYCDQJBLCTIID-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)S(=O)(=O)NCCCOC(=O)Nc2ccncc2
CACTVS 3.341	Cc1ccc(cc1)[S](=O)(=O)NCCCOC(=O)Nc2ccncc2
ACDLabs 10.04	O=C(OCCCNS(=O)(=O)c1ccc(cc1)C)Nc2ccncc2

Name:

3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate

ChEMBL:

CHEMBL1231847

DrugBank:

DB07572

ZINC:

ZINC000003127350

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).