BioLiP

PDB

BioLiP

PDB CCD ID:

VSU

Number of entries in BioLiP:

Chemical formula:

C24 H30 N3 O13 V3

InChI:

InChI=1S/3C8H11NO2.H2O.6O.3V/c3*1-3-6-8(11)7(10)4-5-9(6)2;;;;;;;;;;/h3*4-5,11H,3H2,1-2H3;1H2;;;;;;;;;/q;;;;;;;;;;2*+5;+6/p-3

InChIKey:

LBUGGDQMXYMIIZ-UHFFFAOYSA-K

SMILES:

Software	SMILES
CACTVS 3.385	O.CCC1=C2O[V+5]3(=O)(O[V+5]4(=O)O[V+5]5(=O)(OC6=C(CC)N(C)C=CC6=[O-]5)(O3)[O]4=C7C=C[N+](C)C(=C7[O-])CC)[O-]=C2C=CN1C
OpenEye OEToolkits 2.0.7	CCC1=C2C(=[O-][V+5]3(=O)(O2)O[V+5]45(=O)([O-]C6=C([N+](C=CC6=O4[V+5]7(=O)(O3)(O5)[O-]=C8C=CN(C(=C8O7)CC)C)C)CC)[O])C=CN1C

Name:

tris-[(1-methyl-2-ethyl-3-hydroxy-4(1H)-pyridinone)]-V(V)3O7

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).