BioLiP

PDB

BioLiP

PDB CCD ID:

A1AI6

Number of entries in BioLiP:

Chemical formula:

C16 H16 N6 O2

InChI:

InChI=1S/C16H16N6O2/c1-22-5-6-24-13-4-2-3-12(14(13)22)20-16(23)19-11-7-10-8-18-21-15(10)17-9-11/h2-4,7-9H,5-6H2,1H3,(H,17,18,21)(H2,19,20,23)

InChIKey:

WLZQKSBJGIMOOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCOc2cccc(NC(=O)Nc3cnc4[nH]ncc4c3)c12
OpenEye OEToolkits 2.0.7	CN1CCOc2c1c(ccc2)NC(=O)Nc3cc4cn[nH]c4nc3
ACDLabs 12.01	O=C(Nc1cc2cn[NH]c2nc1)Nc1cccc2OCCN(C)c21

Name:

N-(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-5-yl)-N'-(1H-pyrazolo[3,4-b]pyridin-5-yl)urea

ChEMBL:

CHEMBL5442624

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).