BioLiP

PDB

BioLiP

PDB CCD ID:

1H7

Number of entries in BioLiP:

Chemical formula:

C18 H15 F2 N5 O2

InChI:

InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1

InChIKey:

ALKHFUPBQSAGMS-MAUKXSAKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
CACTVS 3.370	C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.7.6	C[C@]1([C@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
CACTVS 3.370	C[C@@]1(N=C(N)OC[C@@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
ACDLabs 12.01	FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C

Name:

N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

ChEMBL:

CHEMBL2347204

ZINC:

ZINC000095604687

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).