BioLiP

PDB

BioLiP

PDB CCD ID:

WXO

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O4 S

InChI:

InChI=1S/C13H16N4O4S/c18-12-10-7-9(8-14-11(10)15-13(19)16-12)22(20,21)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,14,15,16,18,19)

InChIKey:

LLNQFWFHQRNMTN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1NC(=O)c2cc(cnc2N1)[S](=O)(=O)N3CCCCCC3
OpenEye OEToolkits 2.0.7	c1c(cnc2c1C(=O)NC(=O)N2)S(=O)(=O)N3CCCCCC3
ACDLabs 12.01	O=S(=O)(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1

Name:

6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

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).