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BioLiP

PDB CCD ID: 1VO
Number of entries in BioLiP: 1
Chemical formula: C20 H17 N7 S
InChI: InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
InChIKey: LTVJIDPPWFXVJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)N
CACTVS 3.385Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5
ACDLabs 12.01n5c(c1nc4c(n1c3cc2nc(nc(N)c2cc3)N)cc(c(c4)C)C)csc5
Name:7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
ChEMBL: CHEMBL3128022
ZINC: ZINC000098208038
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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