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BioLiP

PDB CCD ID: 46A
Number of entries in BioLiP: 4
Chemical formula: C24 H27 N7
InChI: InChI=1S/C24H27N7/c1-4-5-14-31(24-25-17(2)15-18(3)26-24)16-19-10-12-20(13-11-19)21-8-6-7-9-22(21)23-27-29-30-28-23/h6-13,15H,4-5,14,16H2,1-3H3,(H,27,28,29,30)
InChIKey: ZSQBWJVNWXAGKO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(cc(n4)C)C
CACTVS 3.370CCCCN(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)c4nc(C)cc(C)n4
ACDLabs 12.01n1c(nnn1)c2c(cccc2)c3ccc(cc3)CN(c4nc(cc(n4)C)C)CCCC
Name:N-butyl-4,6-dimethyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}pyrimidin-2-amine
ChEMBL: CHEMBL90825
ZINC: ZINC000013832825
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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