BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMZ

Number of entries in BioLiP:

Chemical formula:

C24 H22 F3 N7 O2

InChI:

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

InChIKey:

IRMKUPMMVSHMDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c2c3cc(ccc3nc(c2cn1)N)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N(C)C(=O)C5CC5
CACTVS 3.385	Cn1ncc2c(N)nc3ccc(cc3c12)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N(C)C(=O)C5CC5
ACDLabs 14.52	FC(F)(F)c1ccc(nc1)CN(N(C)C(=O)C1CC1)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1

Name:

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

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).