BioLiP

PDB

BioLiP

PDB CCD ID:

UW3

Number of entries in BioLiP:

Chemical formula:

C23 H27 N5 O2

InChI:

InChI=1S/C23H27N5O2/c24-22-20(23(25)29)21(27-28(22)16-5-2-1-3-6-16)15-11-14-9-10-18(12-19(14)26-13-15)30-17-7-4-8-17/h9-13,16-17H,1-8,24H2,(H2,25,29)

InChIKey:

AJQKERUGIYLYDN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1c(N)n(nc1c2cnc3cc(OC4CCC4)ccc3c2)C5CCCCC5
OpenEye OEToolkits 1.9.2	c1cc(cc2c1cc(cn2)c3c(c(n(n3)C4CCCCC4)N)C(=O)N)OC5CCC5
ACDLabs 12.01	O=C(c1c(N)n(nc1c3cc4ccc(OC2CCC2)cc4nc3)C5CCCCC5)N

Name:

5-amino-3-[7-(cyclobutyloxy)quinolin-3-yl]-1-cyclohexyl-1H-pyrazole-4-carboxamide

ZINC:

ZINC000212415323

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).