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BioLiP

PDB CCD ID: Q10
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N3 O2
InChI: InChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
InChIKey: USONDHXIUNXLQT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)OCCCN
ACDLabs 12.01O(c2cccc(OCc1nc(N)cc(c1)C)c2)CCCN
CACTVS 3.370Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
Name:6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine
ChEMBL: CHEMBL2414429
ZINC: ZINC000095921106
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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