BioLiP

PDB

BioLiP

PDB CCD ID:

A1C9X

Number of entries in BioLiP:

Chemical formula:

C11 H12 F N O2

InChI:

InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1

InChIKey:

QFYVKVSXHXQAQZ-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@@H]1CN(c2cccc(c2O1)F)C(=O)C
CACTVS 3.385	C[CH]1CN(C(C)=O)c2cccc(F)c2O1
OpenEye OEToolkits 3.1.0.0	CC1CN(c2cccc(c2O1)F)C(=O)C
CACTVS 3.385	C[C@@H]1CN(C(C)=O)c2cccc(F)c2O1
ACDLabs 14.52	CC(=O)N1CC(C)Oc2c(F)cccc21

Name:

1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one

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).