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BioLiP

PDB CCD ID: 5P6
Number of entries in BioLiP: 2
Chemical formula: C20 H20 N4
InChI: InChI=1S/C20H20N4/c1-13(2)9-18(22)20-11-16(12-21)17-10-15(3-4-19(17)24-20)14-5-7-23-8-6-14/h3-8,10-11,13,18H,9,22H2,1-2H3/t18-/m0/s1
InChIKey: FMNWOBLAZAYOSG-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N
OpenEye OEToolkits 2.0.7CC(C)CC(c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N
CACTVS 3.385CC(C)C[C@H](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
CACTVS 3.385CC(C)C[CH](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
ACDLabs 12.01CC(C)CC(N)c1cc(C#N)c2cc(ccc2n1)c1ccncc1
Name:2-[(1S)-1-amino-3-methylbutyl]-6-(pyridin-4-yl)quinoline-4-carbonitrile
ChEMBL: CHEMBL5202351
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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