BioLiP

PDB

BioLiP

PDB CCD ID:

I4O

Number of entries in BioLiP:

Chemical formula:

C6 H8 N3 O6 V

InChI:

InChI=1S/C6H9N3O2.4O.V/c7-5(6(10)11)1-4-2-8-3-9-4;;;;;/h2-3,5H,1,7H2,(H2,8,9,10,11);;;;;/q;;3*-1;+1/p-1/t5-;;;;;/m0...../s1

InChIKey:

MEHUMAARUKETGW-HNJBGNBTSA-M

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1cn(cn1)[V]([O-])([O-])([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1c(ncn1[V](=O)([O-])([O-])[O-])C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7	c1c(ncn1[V](=O)([O-])([O-])[O-])CC(C(=O)O)N
CACTVS 3.385	N[C@@H](Cc1cn(cn1)[V]([O-])([O-])([O-])=O)C(O)=O

Name:

Histidine oxo-vanadium complex;
[4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]imidazol-1-yl]-tris(oxidanidyl)-oxidanylidene-vanadium

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).