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BioLiP

PDB CCD ID: 3BJ
Number of entries in BioLiP: 1
Chemical formula: C21 H20 Cl2 N8 O
InChI: InChI=1S/C21H20Cl2N8O/c22-13-5-6-15(14(23)11-13)27-20-28-19(29-21(30-20)31-7-9-32-10-8-31)24-12-18-25-16-3-1-2-4-17(16)26-18/h1-6,11H,7-10,12H2,(H,25,26)(H2,24,27,28,29,30)
InChIKey: PFJXETPWVKVWSZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)CNc3nc(nc(n3)N4CCOCC4)Nc5ccc(cc5Cl)Cl
CACTVS 3.385Clc1ccc(Nc2nc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCOCC5)c(Cl)c1
ACDLabs 12.01Clc1ccc(c(Cl)c1)Nc2nc(nc(n2)NCc4nc3ccccc3n4)N5CCOCC5
Name:N-(1H-benzimidazol-2-ylmethyl)-N'-(2,4-dichlorophenyl)-6-(morpholin-4-yl)-1,3,5-triazine-2,4-diamine
ZINC: ZINC000142789661
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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