BioLiP

PDB

BioLiP

PDB CCD ID:

S98

Number of entries in BioLiP:

Chemical formula:

C14 H12 N6 O S

InChI:

InChI=1S/C14H12N6OS/c15-13-17-9-5-11-10(4-8(9)12(21)20-13)18-14(19-11)16-6-7-2-1-3-22-7/h1-5H,6H2,(H2,16,18,19)(H3,15,17,20,21)

InChIKey:

IQKMJWDYMFWZRF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 1.5.0	c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
ACDLabs 10.04	O=C1c2cc3nc(nc3cc2N=C(N)N1)NCc4sccc4

Name:

6-amino-2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
1-(2-thienyl)methyl-2-amino-lin-Benzogunaine

ChEMBL:

CHEMBL1235818

DrugBank:

DB08514

ZINC:

ZINC000039714908

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).