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BioLiP

PDB CCD ID: 1RE
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N6 O4
InChI: InChI=1S/C22H30N6O4/c1-16(2)6-10-31-19-14-18(5-4-17(19)15-23)24-20-25-21(29-3)27-22(26-20)32-13-9-28-7-11-30-12-8-28/h4-5,14,16H,6-13H2,1-3H3,(H,24,25,26,27)
InChIKey: VZBHPTCAQDOYJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc(cc1OCCC(C)C)Nc3nc(OCCN2CCOCC2)nc(OC)n3
OpenEye OEToolkits 1.7.6CC(C)CCOc1cc(ccc1C#N)Nc2nc(nc(n2)OCCN3CCOCC3)OC
CACTVS 3.370COc1nc(Nc2ccc(C#N)c(OCCC(C)C)c2)nc(OCCN3CCOCC3)n1
Name:4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile
ZINC: ZINC000095921008
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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