BioLiP

PDB

BioLiP

PDB CCD ID:

PQ8

Number of entries in BioLiP:

Chemical formula:

C22 H26 N4 O7

InChI:

InChI=1S/C22H26N4O7/c1-22(2,3)33-21(31)25(8-10-32-11-9-27)18-6-7-26-19(24-18)16(13-23-26)14-4-5-15(20(29)30)17(28)12-14/h4-7,12-13,27-28H,8-11H2,1-3H3,(H,29,30)

InChIKey:

DBCKRCZJYUIKNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)N(CCOCCO)c1ccn2c(n1)c(cn2)c3ccc(c(c3)O)C(=O)O
CACTVS 3.385	CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(c3ccc(C(O)=O)c(O)c3)c2n1

Name:

4-[5-[2-(2-hydroxyethyloxy)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxidanyl-benzoic acid

ChEMBL:

CHEMBL4793819

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).