Chemical Components in the PDB

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BVA : Summary

Code

BVA

One-letter code

X

Molecule name

TRIHYDROXY[(N-HYDROXYBENZAMIDATO)OXO]VANADATE

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2,2,2-tris(oxidanyl)-5-phenyl-1$l^{3},3-dioxa-4-aza-2$l^{5}-vanadacyclopent-5-ene

Formula

C7 H9 N O5 V

Formal charge

0

Molecular weight

238.092 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[V](O)(O)ONC(=O)c1ccccc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=O[V](ON2)(O)(O)O
Canonical SMILES CACTVS 3.385 O[V](O)(O)ONC(=O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=O[V](ON2)(O)(O)O

IUPAC InChI

InChI=1S/C7H6NO2.3H2O.V/c9-7(8-10)6-4-2-1-3-5-6;;;;/h1-5H,(H-,8,9,10);3*1H2;/q-1;;;;+4/p-3

IUPAC InChI key

YGVAPMMGCYHYQY-UHFFFAOYSA-K
BVA

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-19

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned



BVA : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C14 N N N 0
2 C17 C C17 N Y N 0
3 C19 C C19 N Y N 0
4 C21 C C21 N Y N 0
5 C20 C C20 N Y N 0
6 C18 C C18 N Y N 0
7 O8 O O8 N N N 0
8 O9 O O9 N N N 0
9 O10 O O10 N N N 0
10 O11 O O11 N N N 0
11 O12 O O12 N N N 0
12 N13 N N13 N N N 0
13 C15 C C15 N Y N 0
14 V16 V V16 N N N 0
15 H17 H H17 N N N 0
16 H19 H H19 N N N 0
17 H21 H H21 N N N 0
18 H20 H H20 N N N 0
19 H18 H H18 N N N 0
20 HO9 H HO9 N N N 0
21 HO11 H HO11 N N N 0
22 HO12 H HO12 N N N 0
23 HN13 H HN13 N N N 0



BVA : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C14 O10 C O doub N N
2 C14 N13 C N sing N N
3 C14 C15 C C sing N N
4 C17 C15 C C doub N Y
5 C17 C18 C C sing N Y
6 C17 H17 C H sing N N
7 C19 C18 C C doub N Y
8 C19 C20 C C sing N Y
9 C19 H19 C H sing N N
10 C21 C15 C C sing N Y
11 C21 C20 C C doub N Y
12 C21 H21 C H sing N N
13 C20 H20 C H sing N N
14 C18 H18 C H sing N N
15 O8 V16 O V sing N N
16 O8 N13 O N sing N N
17 O9 V16 O V sing N N
18 O9 HO9 O H sing N N
19 O10 V16 O V sing N N
20 O11 V16 O V sing N N
21 O11 HO11 O H sing N N
22 O12 V16 O V sing N N
23 O12 HO12 O H sing N N
24 N13 HN13 N H sing N N



BVA : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BVA 2p8o Open in New Window Bound ligand 1 1