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BioLiP

PDB CCD ID: 9OS
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N4 O
InChI: InChI=1S/C19H22N4O/c1-24-18-8-10-22-13-16(18)3-2-9-21-12-14-4-5-15-6-7-19(20)23-17(15)11-14/h4-8,10-11,13,21H,2-3,9,12H2,1H3,(H2,20,23)
InChIKey: IQPCOMIHSUSLGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccncc1CCCNCc2ccc3ccc(nc3c2)N
CACTVS 3.385COc1ccncc1CCCNCc2ccc3ccc(N)nc3c2
ACDLabs 12.01c13c(ccc(N)n1)ccc(CNCCCc2cnccc2OC)c3
Name:7-({[3-(4-methoxypyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
ChEMBL: CHEMBL4097898
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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