SEQ2FUN

BioLiP

PDB CCD ID: RTN
Number of entries in BioLiP: 1
Chemical formula: C25 H29 N3 O
InChI: InChI=1S/C25H29N3O/c1-17-7-5-6-10-22(17)18-11-13-23-20(15-18)16-19(25(26)28-23)12-14-24(29)27-21-8-3-2-4-9-21/h5-7,10-11,13,15-16,21H,2-4,8-9,12,14H2,1H3,(H2,26,28)(H,27,29)
InChIKey: JBOWUKRDBGMOJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NC4CCCCC4)cc3c2
OpenEye OEToolkits 1.7.2Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NC4CCCCC4
ACDLabs 12.01O=C(NC1CCCCC1)CCc2cc3cc(ccc3nc2N)c4ccccc4C
Name:3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide
ChEMBL: CHEMBL1821811
ZINC: ZINC000072177291
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).