BioLiP

PDB

BioLiP

PDB CCD ID:

6T9

Number of entries in BioLiP:

Chemical formula:

C19 H19 F3 N4 O3

InChI:

InChI=1S/C19H19F3N4O3/c1-3-28-12-5-7-15(24-9-12)16(27)25-11-4-6-14(20)13(8-11)18(2)19(21,22)10-29-17(23)26-18/h4-9H,3,10H2,1-2H3,(H2,23,26)(H,25,27)/t18-/m1/s1

InChIKey:

DWKGLYKXNUIYDM-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C]3(C)N=C(N)OCC3(F)F
OpenEye OEToolkits 1.9.2	CCOc1ccc(nc1)C(=O)Nc2ccc(c(c2)C3(C(COC(=N3)N)(F)F)C)F
OpenEye OEToolkits 1.9.2	CCOc1ccc(nc1)C(=O)Nc2ccc(c(c2)[C@@]3(C(COC(=N3)N)(F)F)C)F
CACTVS 3.385	CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)OCC3(F)F
ACDLabs 12.01	FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(OCC)cc2)ccc3F)C

Name:

5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide

ChEMBL:

CHEMBL2347367

ZINC:

ZINC000095601198

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).