BioLiP

PDB

BioLiP

PDB CCD ID:

A1BU4

Number of entries in BioLiP:

Chemical formula:

C15 H19 N O2

InChI:

InChI=1S/C15H19NO2/c1-15(2,3)14(17)16-9-10-8-12(16)11-6-4-5-7-13(11)18-10/h4-7,10,12H,8-9H2,1-3H3/t10-,12-/m0/s1

InChIKey:

LZCKPUWPOIYQKP-JQWIXIFHSA-N

SMILES:

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

Name:

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