Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VW8 : Summary

Code

VW8

One-letter code

X

Molecule name

(1E)-N-hydroxy(phenoxy)ethanimidamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1E)-N-hydroxy(phenoxy)ethanimidamide
OpenEye OEToolkits 2.0.7 ~{N}-oxidanyl-2-phenoxy-ethanimidamide

Formula

C8 H10 N2 O2

Formal charge

0

Molecular weight

166.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N=C(COc1ccccc1)NO
SMILES CACTVS 3.385 ONC(=N)COc1ccccc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCC(=N)NO
Canonical SMILES CACTVS 3.385 ONC(=N)COc1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\COc1ccccc1)/NO

IUPAC InChI

InChI=1S/C8H10N2O2/c9-8(10-11)6-12-7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)

IUPAC InChI key

BIIYCNCZOGOUJP-UHFFFAOYSA-N
VW8

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned



VW8 : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 2.498 1.364 -0.004
2 C7 C C1 N N N 0 2.313 0.084 0.0
3 O1 O O1 N N N 0 4.704 -0.238 0.0
4 C1 C C2 N Y N 0 -3.064 -1.407 -0.002
5 C5 C C3 N Y N 0 -3.654 0.916 0.002
6 C6 C C4 N N N 0 0.913 -0.475 0.003
7 C4 C C5 N Y N 0 -2.315 1.258 0.0
8 C3 C C6 N Y N 0 -1.346 0.265 0.002
9 C2 C C7 N Y N 0 -1.724 -1.069 -0.004
10 N N N2 N N N 0 3.389 -0.763 0.002
11 O O O2 N N N 0 -0.029 0.6 0.0
12 C C C8 N Y N 0 -4.028 -0.415 0.001
13 H1 H H1 N N N 0 3.398 1.724 -0.006
14 H2 H H2 N N N 0 5.397 -0.912 0.002
15 H3 H H3 N N N 0 -3.359 -2.446 -0.007
16 H4 H H4 N N N 0 -4.408 1.688 0.004
17 H8 H H8 N N N 0 -0.972 -1.844 -0.011
18 H5 H H5 N N N 0 0.766 -1.09 -0.885
19 H6 H H6 N N N 0 0.767 -1.083 0.896
20 H7 H H7 N N N 0 -2.023 2.298 0.0
21 H9 H H9 N N N 0 3.25 -1.723 0.006
22 H10 H H10 N N N 0 -5.074 -0.681 0.003



VW8 : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C C C doub 1.38 N Y
2 C5 C4 C C sing 1.38 N Y
3 C C1 C C sing 1.38 N Y
4 C4 C3 C C doub 1.39 N Y
5 C1 C2 C C doub 1.38 N Y
6 C3 C2 C C sing 1.39 N Y
7 C3 O C O sing 1.36 N N
8 O C6 O C sing 1.43 N N
9 C6 C7 C C sing 1.51 N N
10 N1 C7 N C doub 1.29 N N
11 C7 N C N sing 1.37 N N
12 N O1 N O sing 1.42 N N
13 N1 H1 N H sing 0.97 N N
14 O1 H2 O H sing 0.97 N N
15 C1 H3 C H sing 1.08 N N
16 C5 H4 C H sing 1.08 N N
17 C6 H5 C H sing 1.09 N N
18 C6 H6 C H sing 1.09 N N
19 C4 H7 C H sing 1.08 N N
20 C2 H8 C H sing 1.08 N N
21 N H9 N H sing 0.97 N N
22 C H10 C H sing 1.08 N N



VW8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VW8 7fni Open in New Window Bound ligand 1 1