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BioLiP

PDB CCD ID: AIQ
Number of entries in BioLiP: 2
Chemical formula: C12 H12 N6 O S
InChI: InChI=1S/C12H12N6OS/c13-7-3-6(5-20-12-15-1-2-16-12)9-8(4-7)10(19)18-11(14)17-9/h1-4H,5,13H2,(H,15,16)(H3,14,17,18,19)
InChIKey: CEWKWXPCQGWWBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1c2c(N=C(N)N1)c(cc(N)c2)CSc3nccn3
CACTVS 3.341NC1=Nc2c(CSc3[nH]ccn3)cc(N)cc2C(=O)N1
OpenEye OEToolkits 1.5.0c1cnc([nH]1)SCc2cc(cc3c2N=C(NC3=O)N)N
Name:2,6-DIAMINO-8-(1H-IMIDAZOL-2-YLSULFANYLMETHYL)-3H-QUINAZOLINE-4-ONE
DrugBank: DB04543
ZINC: ZINC000005940856
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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