BioLiP

PDB

BioLiP

PDB CCD ID:

V5A

Number of entries in BioLiP:

Chemical formula:

C10 H13 N5 O6 V

InChI:

InChI=1S/C10H12N5O4.H2O.O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);1H2;;/q-1;;;+2/p-1/t4-,6-,7-,10-;;;/m1.../s1

InChIKey:

JVJRKVXEYLCGDR-MSQVLRTGSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[V](=O)O)O)O)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[V](O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01	O=[V](O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO[V](=O)O)O)O)N
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[V](O)=O)[CH](O)[CH]3O

Name:

adenosine-5'-vanadate

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).