BioLiP

PDB

BioLiP

PDB CCD ID:

A1LZ1

Number of entries in BioLiP:

Chemical formula:

C27 H34 F N5 O4

InChI:

InChI=1S/C27H34FN5O4/c1-4-7-16-37-27(36)32-14-12-31(13-15-32)22-17-21(26(34)35)23-24(18(5-2)6-3)30-33(25(23)29-22)20-10-8-19(28)9-11-20/h8-11,17-18H,4-7,12-16H2,1-3H3,(H,34,35)

InChIKey:

AIUAISKOQFVGPY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCOC(=O)N1CCN(CC1)c2cc(c3c(nn(c3n2)c4ccc(cc4)F)C(CC)CC)C(=O)O
CACTVS 3.385	CCCCOC(=O)N1CCN(CC1)c2cc(C(O)=O)c3c(nn(c4ccc(F)cc4)c3n2)C(CC)CC

Name:

6-(4-butoxycarbonylpiperazin-1-yl)-1-(4-fluorophenyl)-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).