BioLiP

PDB

BioLiP

PDB CCD ID:

8HV

Number of entries in BioLiP:

Chemical formula:

C24 H26 F N3 O3

InChI:

InChI=1S/C24H26FN3O3/c1-24(2,31)22(29)27-11-9-17(10-12-27)16-4-7-21(8-5-16)26-23(30)28-14-18-3-6-20(25)13-19(18)15-28/h3-8,13-15,17,31H,9-12H2,1-2H3,(H,26,30)

InChIKey:

XZCZXZPDNUPSAB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3cc4ccc(cc4c3)F)O
CACTVS 3.385	CC(C)(O)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2
ACDLabs 12.01	N(C(n2cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)(O)C)cc4

Name:

5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide

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).