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BioLiP

PDB CCD ID: QJ2
Number of entries in BioLiP: 6
Chemical formula: C17 H24 N4
InChI: InChI=1S/C17H24N4/c1-12-8-14(20-16(18)10-12)6-4-3-5-7-15-9-13(2)11-17(19)21-15/h8-11H,3-7H2,1-2H3,(H2,18,20)(H2,19,21)
InChIKey: UWCJUMUVUHRQQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCc2cc(cc(n2)N)C
ACDLabs 12.01n1c(N)cc(cc1CCCCCc2nc(N)cc(c2)C)C
Name:6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
ChEMBL: CHEMBL2414426
ZINC: ZINC000095921097
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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