BioLiP

PDB

BioLiP

PDB CCD ID:

E1W

Number of entries in BioLiP:

Chemical formula:

C12 H12 Cl N5 O2

InChI:

InChI=1S/C12H12ClN5O2/c1-6-3-8-12(7(2)11(6)13)18(10(19)5-20-8)4-9-14-16-17-15-9/h3H,4-5H2,1-2H3,(H,14,15,16,17)

InChIKey:

YZYWMDSEBRUKPG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc2c(c(c1Cl)C)N(C(=O)CO2)Cc3[nH]nnn3
CACTVS 3.385	Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl

Name:

6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one

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).