BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZ9

Number of entries in BioLiP:

Chemical formula:

C31 H31 F N4 O4

InChI:

InChI=1S/C31H31FN4O4/c1-4-20(5-2)28-27-25(31(37)38)17-23(33-29(27)36(35-28)24-13-11-22(32)12-14-24)15-16-39-18-26-19(3)40-30(34-26)21-9-7-6-8-10-21/h6-14,17,20H,4-5,15-16,18H2,1-3H3,(H,37,38)

InChIKey:

CTCYZMSETGDZGG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CCOCc4nc(oc4C)c5ccccc5)cc(C(O)=O)c13
OpenEye OEToolkits 2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)CCOCc4c(oc(n4)c5ccccc5)C)C(=O)O

Name:

1-(4-fluorophenyl)-6-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]ethyl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

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).