BioLiP

PDB

BioLiP

PDB CCD ID:

A1CM0

Number of entries in BioLiP:

Chemical formula:

C24 H22 F3 N7 O2

InChI:

InChI=1S/C24H22F3N7O2/c1-32-21-17-10-14(5-8-19(17)31-22(28)18(21)12-30-32)23(36)34(33-9-3-2-4-20(33)35)13-16-7-6-15(11-29-16)24(25,26)27/h5-8,10-12H,2-4,9,13H2,1H3,(H2,28,31)

InChIKey:

IKOBOQYTKCBCMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cn1ncc2c1c1cc(ccc1nc2N)C(=O)N(Cc1ccc(cn1)C(F)(F)F)N1CCCCC1=O
CACTVS 3.385	Cn1ncc2c(N)nc3ccc(cc3c12)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N5CCCCC5=O
OpenEye OEToolkits 3.1.0.0	Cn1c2c3cc(ccc3nc(c2cn1)N)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N5CCCCC5=O

Name:

4-amino-1-methyl-N-(2-oxopiperidin-1-yl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carboxamide

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).