BioLiP

PDB

BioLiP

PDB CCD ID:

4JW

Number of entries in BioLiP:

Chemical formula:

C16 H15 N O3

InChI:

InChI=1S/C16H15NO3/c1-17(12-7-3-2-4-8-12)16(18)15-11-19-13-9-5-6-10-14(13)20-15/h2-10,15H,11H2,1H3/t15-/m0/s1

InChIKey:

NKHFUWXPKFRIAY-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CN(c1ccccc1)C(=O)[C@@H]2COc3ccccc3O2
OpenEye OEToolkits 1.9.2	CN(c1ccccc1)C(=O)C2COc3ccccc3O2
CACTVS 3.385	CN(C(=O)[C@@H]1COc2ccccc2O1)c3ccccc3
ACDLabs 12.01	c1ccc(cc1)N(C(=O)C3COc2ccccc2O3)C
CACTVS 3.385	CN(C(=O)[CH]1COc2ccccc2O1)c3ccccc3

Name:

(2S)-N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-2-carboxamide

ZINC:

ZINC000011612156

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).