BioLiP

PDB

BioLiP

PDB CCD ID:

A1L0A

Number of entries in BioLiP:

Chemical formula:

C27 H34 F N5 O4

InChI:

InChI=1S/C27H34FN5O4/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35)

InChIKey:

HISOUHMSGUISKF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C
OpenEye OEToolkits 2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OCC(C)C)C(=O)O

Name:

1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)piperazin-1-yl]-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).