BioLiP

PDB

BioLiP

PDB CCD ID:

BHB

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O S

InChI:

InChI=1S/C13H19N5OS/c1-18(2)3-4-20-7-8-5-9(14)6-10-11(8)16-13(15)17-12(10)19/h5-6H,3-4,7,14H2,1-2H3,(H3,15,16,17,19)

InChIKey:

FDIXHXDLCOSDFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN(C)CCSCc1cc(cc2c1N=C(NC2=O)N)N
CACTVS 3.341	CN(C)CCSCc1cc(N)cc2C(=O)NC(=Nc12)N
ACDLabs 10.04	O=C1c2c(N=C(N1)N)c(cc(N)c2)CSCCN(C)C

Name:

2,6-DIAMINO-8-(2-DIMETHYLAMINOETHYLSULFANYLMETHYL)-3H-QUINAZOLIN-4-ONE

DrugBank:

DB04004

ZINC:

ZINC000005848665

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).