BioLiP

PDB

BioLiP

PDB CCD ID:

0B6

Number of entries in BioLiP:

Chemical formula:

C19 H15 F2 N5 O2

InChI:

InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1

InChIKey:

ORHZQSYKGHHDOP-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@]1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
CACTVS 3.385	C[C]1(C=C(CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
CACTVS 3.385	C[C@]1(C=C(CF)OC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 2.0.6	CC1(C=C(OC(=N1)N)CF)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

Name:

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

ChEMBL:

CHEMBL4213486

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).