BioLiP

PDB

BioLiP

PDB CCD ID:

SLK

Number of entries in BioLiP:

Chemical formula:

C21 H19 F4 N5 O2

InChI:

InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1

InChIKey:

BQFHTVUWPJXLOW-VQTJNVASSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1C(=O)Nc2ccc(c(c2)C3(COC(C(=N3)N)(C)C(F)(F)F)C)F)C#N
CACTVS 3.385	Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C@]3(C)CO[C@](C)(C(=N3)N)C(F)(F)F)C#N
OpenEye OEToolkits 2.0.7	Cc1cc(cnc1C(=O)Nc2ccc(c(c2)[C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)F)C#N
CACTVS 3.385	Cc1cc(cnc1C(=O)Nc2ccc(F)c(c2)[C]3(C)CO[C](C)(C(=N3)N)C(F)(F)F)C#N

Name:

~{N}-[3-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-4-fluoranyl-phenyl]-5-cyano-3-methyl-pyridine-2-carboxamide

ChEMBL:

CHEMBL3261067

ZINC:

ZINC000113655524

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).