BioLiP

PDB

BioLiP

PDB CCD ID:

TZS

Number of entries in BioLiP:

Chemical formula:

C16 H25 N5 O4 S

InChI:

InChI=1S/C16H25N5O4S/c1-24-14-7-12-13(8-15(14)25-2)18-10-19-16(12)21-5-3-11(4-6-21)9-20-26(17,22)23/h10-11,20H,3-9H2,1-2H3,(H2,17,22,23)

InChIKey:

FJBBCXRRTSLXGK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=O)(N)=O
CACTVS 3.385	COC1=C(Cc2c(C1)ncnc2N3CCC(CC3)CN[S](N)(=O)=O)OC
OpenEye OEToolkits 2.0.7	COC1=C(Cc2c(c(ncn2)N3CCC(CC3)CNS(=O)(=O)N)C1)OC

Name:

N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide

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).