BioLiP

PDB

BioLiP

PDB CCD ID:

A1JKF

Number of entries in BioLiP:

Chemical formula:

C24 H38 N8 O21 V6

InChI:

InChI=1S/2C12H19N4O4.13O.6V/c2*1-2-3-4-10-5-16(15-14-10)6-11(20)13-12(7-17,8-18)9-19;;;;;;;;;;;;;;;;;;;/h2*5H,2-4,6-9H2,1H3,(H,13,20);;;;;;;;;;;;;;;;;;;/q2*+3;;;;;;;;;;;;;+2;;;;;;

InChIKey:

VXUGKNCLVBNDIT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCc1cn(nn1)CC(=O)NC23C[O+]4[V]567(=O)O[V]891(=O)[O+2]55%10%11[V]44(=O)(O8)O[V]558(=O)[O+]9CC9(C[O+]1[V]%10(=O)(O6)([O+]5C9)O[V]%11(=O)(O8)([O+]7C2)[O+]4C3)NC(=O)Cn1cc(nn1)CCCC
CACTVS 3.385	CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1

Name:

Hexavanadate (V6-Hex) polyoxometalate

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).