SEQ2FUN

BioLiP

PDB CCD ID: 6BS
Number of entries in BioLiP: 1
Chemical formula: C25 H31 N3 O
InChI: InChI=1S/C25H31N3O/c1-17-7-5-6-8-21(17)18-9-11-22-20(15-18)16-19(24(26)28-22)10-12-23(29)27-14-13-25(2,3)4/h5-9,11,15-16H,10,12-14H2,1-4H3,(H2,26,28)(H,27,29)
InChIKey: XKCSLMBNFSFIEK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)CCNC(=O)CCc1cc2cc(ccc2nc1N)c3c(cccc3)C
CACTVS 3.385Cc1ccccc1c2ccc3nc(N)c(CCC(=O)NCCC(C)(C)C)cc3c2
OpenEye OEToolkits 2.0.4Cc1ccccc1c2ccc3c(c2)cc(c(n3)N)CCC(=O)NCCC(C)(C)C
Name:3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide
ChEMBL: CHEMBL3808672
ZINC: ZINC000112932842
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).