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BioLiP

PDB CCD ID: 1ET
Number of entries in BioLiP: 3
Chemical formula: C23 H29 N5
InChI: InChI=1S/C23H29N5/c1-15-7-20(27-22(25)9-15)5-3-17-11-18(13-19(12-17)14-24)4-6-21-8-16(2)10-23(26)28-21/h7-13H,3-6,14,24H2,1-2H3,(H2,25,27)(H2,26,28)
InChIKey: JCCJTHWRJDOXTL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cc(c2)CN)CCc3cc(cc(n3)N)C
CACTVS 3.370Cc1cc(N)nc(CCc2cc(CN)cc(CCc3cc(C)cc(N)n3)c2)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cc(cc(c2)CN)CCc3nc(N)cc(c3)C)C
Name:6,6'-{[5-(aminomethyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
ChEMBL: CHEMBL2326360
ZINC: ZINC000095582299
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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