BioLiP

PDB

BioLiP

PDB CCD ID:

UT8

Number of entries in BioLiP:

Chemical formula:

C16 H15 N O5 S

InChI:

InChI=1S/C16H15NO5S/c1-21-13-4-7-15-16(10-13)22-9-8-17(15)23(19,20)14-5-2-12(11-18)3-6-14/h2-7,10-11H,8-9H2,1H3

InChIKey:

MLUUQFXYDBEHMS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)OCCN2S(=O)(=O)c3ccc(cc3)C=O

Name:

4-[(7-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]benzaldehyde

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).