BioLiP

PDB

BioLiP

PDB CCD ID:

U1C

Number of entries in BioLiP:

Chemical formula:

C14 H10 N4 O5

InChI:

InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7-

InChIKey:

OZOMQRBLCMDCEG-CHHVJCJISA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1ccc(cc1)c2oc(cc2)C=NN3CC(=O)NC3=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(o2)C=NN3CC(=O)NC3=O)[N+](=O)[O-]
ACDLabs 12.01	[O-][N+](=O)c1ccc(cc1)c1ccc(\C=N/N2CC(=O)NC2=O)o1
CACTVS 3.385	[O-][N+](=O)c1ccc(cc1)c2oc(cc2)\C=N/N3CC(=O)NC3=O

Name:

Dantrolene;
1-[(Z)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-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).