BioLiP

PDB

BioLiP

PDB CCD ID:

A1CWJ

Number of entries in BioLiP:

Chemical formula:

C10 H11 N O2

InChI:

InChI=1S/C10H11NO2/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-5,7H,6H2,1H3,(H,11,12)/t7-/m0/s1

InChIKey:

ZPCZQESAHAVOLW-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1CC(=O)Nc2ccccc2O1
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	C[C@H]1CC(=O)Nc2ccccc2O1
CACTVS 3.385	C[CH]1CC(=O)Nc2ccccc2O1
ACDLabs 14.52	O=C1Nc2ccccc2OC(C)C1

Name:

(2S)-2-methyl-2,3-dihydro-1,5-benzoxazepin-4(5H)-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).