SEQ2FUN

BioLiP

PDB CCD ID: M46
Number of entries in BioLiP: 3
Chemical formula: C20 H22 F N3
InChI: InChI=1S/C20H22FN3/c21-18-5-1-3-15(13-18)4-2-11-23-12-10-16-6-7-17-8-9-20(22)24-19(17)14-16/h1,3,5-9,13-14,23H,2,4,10-12H2,(H2,22,24)
InChIKey: ZCQVAHWJMSLTRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2ccc(CCNCCCc3cccc(F)c3)cc2n1
OpenEye OEToolkits 1.9.2c1cc(cc(c1)F)CCCNCCc2ccc3ccc(nc3c2)N
ACDLabs 12.01Fc1cccc(c1)CCCNCCc2cc3nc(ccc3cc2)N
Name:7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine
ChEMBL: CHEMBL3139616
ZINC: ZINC000098209148
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).