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BioLiP

PDB CCD ID: S98
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341NC1=Nc2cc3nc(NCc4sccc4)[nH]c3cc2C(=O)N1
OpenEye OEToolkits 1.5.0c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=C(NC4=O)N
ACDLabs 10.04O=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, Peter L 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).

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