BioLiP

PDB

BioLiP

PDB CCD ID:

A1CEO

Number of entries in BioLiP:

Chemical formula:

C21 H23 F3 N2 O6

InChI:

InChI=1S/C21H23F3N2O6/c1-20(10-29-2)11-30-8-14(32-20)9-31-13-5-3-12(4-6-13)15-7-16(18(25)27)19(28)26-17(15)21(22,23)24/h3-7,14H,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t14?,20-/m0/s1

InChIKey:

HXRWEQWZOYMDOW-LGTGAQBVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC[C]1(C)COC[CH](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1
ACDLabs 14.52	NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(OCC2COCC(C)(COC)O2)cc1
OpenEye OEToolkits 3.1.0.0	C[C@@]1(COC[C@H](O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)COC
CACTVS 3.385	COC[C@@]1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1
OpenEye OEToolkits 3.1.0.0	CC1(COCC(O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)COC

Name:

5-(4-{[(2R,6S)-6-(methoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-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).