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BioLiP

PDB CCD ID: 1DN
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N7 O2 S
InChI: InChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)
InChIKey: WHHHBZDVDZWFFO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1OC)c5sccn5
ACDLabs 12.01n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(OC)c(OC)c5
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OC)n(c(n2)c3nccs3)c4ccc5c(c4)nc(nc5N)N
Name:7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
ChEMBL: CHEMBL3128016
ZINC: ZINC000098207953
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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