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BioLiP

PDB CCD ID: Q14
Number of entries in BioLiP: 5
Chemical formula: C18 H27 N5 O2
InChI: InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1
InChIKey: ZLWWYKPNQBCOKF-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(COCC[CH](CN)OCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCC[C@@H](CN)OCc2cc(cc(n2)N)C
ACDLabs 12.01n1c(N)cc(cc1COCCC(OCc2nc(N)cc(c2)C)CN)C
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COCCC(CN)OCc2cc(cc(n2)N)C
CACTVS 3.370Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
Name:6-[({(2S)-1-amino-4-[(6-amino-4-methylpyridin-2-yl)methoxy]butan-2-yl}oxy)methyl]-4-methylpyridin-2-amine
ChEMBL: CHEMBL2430148
ZINC: ZINC000095921107
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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