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BioLiP

PDB CCD ID: M94
Number of entries in BioLiP: 6
Chemical formula: C19 H21 N3 O
InChI: InChI=1S/C19H21N3O/c1-21-10-9-14-3-2-4-17(11-14)23-13-15-5-6-16-7-8-19(20)22-18(16)12-15/h2-8,11-12,21H,9-10,13H2,1H3,(H2,20,22)
InChIKey: IHPWSPZSFKTYCX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNCCc1cccc(c1)OCc2ccc3ccc(nc3c2)N
CACTVS 3.385CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
Name:7-[[3-[2-(methylamino)ethyl]phenoxy]methyl]quinolin-2-amine
ChEMBL: CHEMBL3736584
ZINC: ZINC000263620552
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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