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BioLiP

PDB CCD ID: 68M
Number of entries in BioLiP: 1
Chemical formula: C25 H32 N4 O
InChI: InChI=1S/C25H32N4O/c1-16-7-6-11-27-22(16)18-8-9-21-19(14-18)15-20(23(26)29-21)13-17(2)24(30)28-12-10-25(3,4)5/h6-9,11,14-15,17H,10,12-13H2,1-5H3,(H2,26,29)(H,28,30)/t17-/m1/s1
InChIKey: ZVOWIRUWKAUSAB-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](Cc1cc2cc(ccc2nc1N)c3ncccc3C)C(=O)NCCC(C)(C)C
ACDLabs 12.01CC(C)(C)CCNC(=O)C(C)Cc1cc2cc(ccc2nc1N)c3c(cccn3)C
OpenEye OEToolkits 2.0.4Cc1cccnc1c2ccc3c(c2)cc(c(n3)N)C[C@@H](C)C(=O)NCCC(C)(C)C
OpenEye OEToolkits 2.0.4Cc1cccnc1c2ccc3c(c2)cc(c(n3)N)CC(C)C(=O)NCCC(C)(C)C
CACTVS 3.385C[CH](Cc1cc2cc(ccc2nc1N)c3ncccc3C)C(=O)NCCC(C)(C)C
Name:(2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
ChEMBL: CHEMBL1821826
ZINC: ZINC000072179707
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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