BioLiP

PDB

BioLiP

PDB CCD ID:

A1BU6

Number of entries in BioLiP:

Chemical formula:

C15 H17 F2 N O2

InChI:

InChI=1S/C15H17F2NO2/c1-15(2,13(16)17)14(19)18-8-9-7-11(18)10-5-3-4-6-12(10)20-9/h3-6,9,11,13H,7-8H2,1-2H3/t9-,11-/m0/s1

InChIKey:

ZVQGTLXCDJQCBC-ONGXEEELSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	FC(F)C(C)(C)C(=O)N1CC2CC1c1ccccc1O2
OpenEye OEToolkits 3.1.0.0	CC(C)(C(F)F)C(=O)N1CC2CC1c3ccccc3O2
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CC(C)(C(F)F)C(=O)N1C[C@@H]2C[C@H]1c3ccccc3O2
CACTVS 3.385	CC(C)(C(F)F)C(=O)N1C[CH]2C[CH]1c3ccccc3O2

Name:

1-[(2S,5S)-2,3-dihydro-2,5-methano-1,4-benzoxazepin-4(5H)-yl]-3,3-difluoro-2,2-dimethylpropan-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).