BioLiP

PDB

BioLiP

PDB CCD ID:

RTH

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2

InChI:

InChI=1S/C21H20N2/c1-21(2,3)13-12-15-6-4-5-7-18(15)16-8-10-19-17(14-16)9-11-20(22)23-19/h4-11,14H,1-3H3,(H2,22,23)

InChIKey:

IFUYBWIZKMAADM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(C)C#Cc1ccccc1c2ccc3nc(N)ccc3c2
OpenEye OEToolkits 1.7.2	CC(C)(C)C#Cc1ccccc1c2ccc3c(c2)ccc(n3)N
ACDLabs 12.01	C(#Cc3ccccc3c1ccc2nc(ccc2c1)N)C(C)(C)C

Name:

6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine

ChEMBL:

CHEMBL1821808

ZINC:

ZINC000072178387

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).