BioLiP

PDB

BioLiP

PDB CCD ID:

XQT

Number of entries in BioLiP:

Chemical formula:

C19 H19 F N2 O2

InChI:

InChI=1S/C19H19FN2O2/c1-13(19(2,3)24)22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-13,24H,1-3H3,(H,22,23)/t13-/m1/s1

InChIKey:

ZPKZAFDYFVJULO-CYBMUJFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](C(C)(C)O)NC(=O)c1ccc(cn1)C#Cc2cccc(c2)F
CACTVS 3.385	C[CH](NC(=O)c1ccc(cn1)C#Cc2cccc(F)c2)C(C)(C)O
OpenEye OEToolkits 2.0.7	CC(C(C)(C)O)NC(=O)c1ccc(cn1)C#Cc2cccc(c2)F
CACTVS 3.385	C[C@@H](NC(=O)c1ccc(cn1)C#Cc2cccc(F)c2)C(C)(C)O

Name:

VU0424465;
5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-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).