BioLiP

PDB

BioLiP

PDB CCD ID:

5P6

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N
OpenEye OEToolkits 2.0.7	CC(C)CC(c1cc(c2cc(ccc2n1)c3ccncc3)C#N)N
CACTVS 3.385	CC(C)C[C@H](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
CACTVS 3.385	CC(C)C[CH](N)c1cc(C#N)c2cc(ccc2n1)c3ccncc3
ACDLabs 12.01	CC(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, 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).