BioLiP

PDB

BioLiP

PDB CCD ID:

A1H2J

Number of entries in BioLiP:

Chemical formula:

C16 H14 Cl2 N6 O4

InChI:

InChI=1S/C16H14Cl2N6O4/c1-6(2)8-5-11(21-22-14(8)25)28-12-9(17)3-7(4-10(12)18)24-16(27)20-15(26)13(19)23-24/h3-6H,1-2H3,(H2,19,23)(H,22,25)(H,20,26,27)

InChIKey:

YZZBNKVFMULQCU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C1=CC(=NNC1=O)Oc2c(cc(cc2Cl)N3C(=O)NC(=O)C(=N3)N)Cl
CACTVS 3.385	CC(C)C1=CC(=NNC1=O)Oc2c(Cl)cc(cc2Cl)N3N=C(N)C(=O)NC3=O

Name:

6-azanyl-2-[3,5-bis(chloranyl)-4-[(6-oxidanylidene-5-propan-2-yl-1~{H}-pyridazin-3-yl)oxy]phenyl]-1,2,4-triazine-3,5-dione

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).