BioLiP

PDB

BioLiP

PDB CCD ID:

UFX

Number of entries in BioLiP:

Chemical formula:

C19 H18 F2 N2 O4

InChI:

InChI=1S/C19H18F2N2O4/c1-19(26,18(20)21)15(17(25)23-27)22-16(24)14-10-8-13(9-11-14)5-3-2-4-12-6-7-12/h8-12,15,18,26-27H,6-7H2,1H3,(H,22,24)(H,23,25)/t15-,19+/m1/s1

InChIKey:

NPTNDHDCCLLFJE-BEFAXECRSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)C(C)(O)C(NC(=O)c1ccc(cc1)C#CC#CC1CC1)C(=O)NO
OpenEye OEToolkits 2.0.7	CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2)(C(F)F)O
CACTVS 3.385	C[C@@](O)(C(F)F)[C@H](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO
OpenEye OEToolkits 2.0.7	C[C@]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#CC2CC2)(C(F)F)O
CACTVS 3.385	C[C](O)(C(F)F)[CH](NC(=O)c1ccc(cc1)C#CC#CC2CC2)C(=O)NO

Name:

4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide

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).