BioLiP

PDB

BioLiP

PDB CCD ID:

M0I

Number of entries in BioLiP:

Chemical formula:

C26 H27 F N4 O4

InChI:

InChI=1S/C26H27FN4O4/c1-30(2)22-12-10-19(11-13-22)26(34)31(17-24(32)28-15-18-6-4-3-5-7-18)16-21-9-8-20(14-23(21)27)25(33)29-35/h3-14,35H,15-17H2,1-2H3,(H,28,32)(H,29,33)

InChIKey:

GBIQEYYBFBGNOZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1F)C(=O)NO)CC(=O)NCc1ccccc1
CACTVS 3.385	CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc2ccccc2)Cc3ccc(cc3F)C(=O)NO
OpenEye OEToolkits 2.0.7	CN(C)c1ccc(cc1)C(=O)N(Cc2ccc(cc2F)C(=O)NO)CC(=O)NCc3ccccc3

Name:

4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide

ChEMBL:

CHEMBL5187433

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).