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BioLiP

PDB CCD ID: M7K
Number of entries in BioLiP: 3
Chemical formula: C18 H18 F N3
InChI: InChI=1S/C18H18FN3/c19-16-3-1-2-14(10-16)12-21-9-8-13-4-5-15-6-7-18(20)22-17(15)11-13/h1-7,10-11,21H,8-9,12H2,(H2,20,22)
InChIKey: GFTZBOUXJJDHLM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CCNCc3cccc(F)c3)cc2n1
ACDLabs 12.01Fc1cccc(c1)CNCCc2cc3nc(ccc3cc2)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CNCCc2ccc3ccc(nc3c2)N
Name:7-{2-[(3-fluorobenzyl)amino]ethyl}quinolin-2-amine
ChEMBL: CHEMBL3139027
ZINC: ZINC000098209153
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)(download the PDF file).
  • 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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