BioLiP

PDB

BioLiP

PDB CCD ID:

QD2

Number of entries in BioLiP:

Chemical formula:

C22 H29 N5 O5 S

InChI:

InChI=1S/C22H29N5O5S/c1-23-33(29,30)20-13-17(14-24-22(20)31-3)27-10-11-32-19-5-4-15(12-18(19)27)21(28)25-16-6-8-26(2)9-7-16/h4-5,12-14,16,23H,6-11H2,1-3H3,(H,25,28)

InChIKey:

NNWATAZUOWDGHZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNS(=O)(=O)c1cc(cnc1OC)N2CCOc3c2cc(cc3)C(=O)NC4CCN(CC4)C
CACTVS 3.385	CN[S](=O)(=O)c1cc(cnc1OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4

Name:

4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide

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).