BioLiP

PDB

BioLiP

PDB CCD ID:

SAQ

Number of entries in BioLiP:

Chemical formula:

C14 H11 N5 O S

InChI:

InChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20)

InChIKey:

FVWYYSMTACIDCC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12
ACDLabs 10.04	O=C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4
OpenEye OEToolkits 1.5.0	c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O

Name:

2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one;
2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

ChEMBL:

CHEMBL1235832

ZINC:

ZINC000058638515

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).