BioLiP

PDB

BioLiP

PDB CCD ID:

CQS

Number of entries in BioLiP:

Chemical formula:

C15 H17 N7 O3 S

InChI:

InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)

InChIKey:

PUMWMJFQZZVYPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=O)N
CACTVS 3.385	Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12
ACDLabs 12.01	C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O

Name:

2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

ChEMBL:

CHEMBL4174004

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).