BioLiP

PDB

BioLiP

PDB CCD ID:

USW

Number of entries in BioLiP:

Chemical formula:

C15 H12 Cl N O4 S

InChI:

InChI=1S/C15H12ClNO4S/c16-12-3-6-14-15(9-12)21-8-7-17(14)22(19,20)13-4-1-11(10-18)2-5-13/h1-6,9-10H,7-8H2

InChIKey:

JBIHRNOVJUJFLI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc2N(CCOc2c1)[S](=O)(=O)c3ccc(C=O)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=O)S(=O)(=O)N2CCOc3c2ccc(c3)Cl

Name:

4-[(7-chloranyl-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).