BioLiP

PDB

BioLiP

PDB CCD ID:

VTU

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O6 V

InChI:

InChI=1S/2C8H11NO2.2O.V/c2*1-3-6-8(11)7(10)4-5-9(6)2;;;/h2*4-5,11H,3H2,1-2H3;;;/q;;;;+4/p-2

InChIKey:

AZLTYIAFEATFKJ-UHFFFAOYSA-L

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC1=C2C(=[O-][V+4]3(=O)(=O)(O2)[O-]=C4C=CN(C(=C4O3)CC)C)C=CN1C
CACTVS 3.385	CCC1=C2O[V+4]3(=O)(=O)(OC4=C(CC)N(C)C=CC4=[O-]3)[O-]=C2C=CN1C

Name:

bis-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(IV)O2;
2,2'-diethyl-3,3'-dimethyl-8,8'-spirobi[7$l^{3},9-dioxa-3-aza-8$l^{8}-vanadabicyclo[4.3.0]nona-1,4,6-triene] 8,8-dioxide

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).