Chemical Components in the PDB

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VGZ : Summary

Code

VGZ

One-letter code

X

Molecule name

4-acetamido-~{N}-(2-methoxyphenyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-acetamido-~{N}-(2-methoxyphenyl)benzamide

Formula

C16 H16 N2 O3

Formal charge

0

Molecular weight

284.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1NC(=O)c2ccc(NC(C)=O)cc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2OC
Canonical SMILES CACTVS 3.385 COc1ccccc1NC(=O)c2ccc(NC(C)=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2OC

IUPAC InChI

InChI=1S/C16H16N2O3/c1-11(19)17-13-9-7-12(8-10-13)16(20)18-14-5-3-4-6-15(14)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)

IUPAC InChI key

JJUACWJXQYGXEQ-UHFFFAOYSA-N
VGZ

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-18

Last modified at

2022-05-27

Status

Released

Obsoleted

Not Assigned



VGZ : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N Y N 0 4.639 1.949 0.112
2 C4 C C2 N Y N 0 5.585 0.981 -0.171
3 C3 C C3 N Y N 0 5.21 -0.346 -0.28
4 C2 C C4 N Y N 0 3.884 -0.708 -0.106
5 C1 C C5 N N N 0 4.545 -2.957 -0.507
6 C6 C C6 N Y N 0 3.314 1.596 0.287
7 C8 C C7 N N N 0 0.613 0.807 0.125
8 C10 C C8 N Y N 0 -1.816 1.335 -0.018
9 C11 C C9 N Y N 0 -3.135 0.954 0.074
10 C12 C C10 N Y N 0 -3.461 -0.357 0.407
11 C13 C C11 N N N 0 -5.714 -0.198 -0.328
12 C14 C C12 N N N 0 -7.175 -0.518 -0.149
13 O1 O O1 N N N 0 3.514 -2.012 -0.213
14 C7 C C13 N Y N 0 2.931 0.268 0.179
15 N1 N N1 N N N 0 1.589 -0.093 0.357
16 O2 O O2 N N N 0 0.9 1.953 -0.166
17 C9 C C14 N Y N 0 -0.802 0.403 0.223
18 N2 N N2 N N N 0 -4.799 -0.74 0.5
19 O3 O O3 N N N 0 -5.36 0.548 -1.217
20 C15 C C15 N Y N 0 -2.455 -1.288 0.646
21 C16 C C16 N Y N 0 -1.133 -0.914 0.556
22 H1 H H1 N N N 0 4.938 2.983 0.201
23 H2 H H2 N N N 0 6.619 1.261 -0.307
24 H3 H H3 N N N 0 5.951 -1.1 -0.502
25 H4 H H4 N N N 0 5.008 -2.705 -1.461
26 H5 H H5 N N N 0 5.299 -2.93 0.281
27 H6 H H6 N N N 0 4.116 -3.957 -0.564
28 H7 H H7 N N N 0 2.579 2.354 0.513
29 H8 H H8 N N N 0 -1.563 2.352 -0.28
30 H9 H H9 N N N 0 -3.919 1.674 -0.111
31 H10 H H10 N N N 0 -7.43 -1.398 -0.74
32 H11 H H11 N N N 0 -7.378 -0.716 0.903
33 H12 H H12 N N N 0 -7.776 0.329 -0.481
34 H13 H H13 N N N 0 1.362 -0.99 0.647
35 H14 H H14 N N N 0 -5.071 -1.396 1.16
36 H15 H H15 N N N 0 -2.711 -2.305 0.904
37 H16 H H16 N N N 0 -0.352 -1.637 0.742



VGZ : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.43 N N
2 O1 C2 O C sing 1.36 N N
3 C3 C2 C C doub 1.39 N Y
4 C3 C4 C C sing 1.38 N Y
5 C2 C7 C C sing 1.39 N Y
6 C4 C5 C C doub 1.38 N Y
7 C7 N1 C N sing 1.4 N N
8 C7 C6 C C doub 1.39 N Y
9 C5 C6 C C sing 1.38 N Y
10 N1 C8 N C sing 1.35 N N
11 C10 C11 C C doub 1.38 N Y
12 C10 C9 C C sing 1.4 N Y
13 C8 C9 C C sing 1.47 N N
14 C8 O2 C O doub 1.22 N N
15 C11 C12 C C sing 1.39 N Y
16 C9 C16 C C doub 1.4 N Y
17 C12 N2 C N sing 1.39 N N
18 C12 C15 C C doub 1.39 N Y
19 C14 C13 C C sing 1.51 N N
20 C16 C15 C C sing 1.38 N Y
21 N2 C13 N C sing 1.35 N N
22 C13 O3 C O doub 1.21 N N
23 C5 H1 C H sing 1.08 N N
24 C4 H2 C H sing 1.08 N N
25 C3 H3 C H sing 1.08 N N
26 C1 H4 C H sing 1.09 N N
27 C1 H5 C H sing 1.09 N N
28 C1 H6 C H sing 1.09 N N
29 C6 H7 C H sing 1.08 N N
30 C10 H8 C H sing 1.08 N N
31 C11 H9 C H sing 1.08 N N
32 C14 H10 C H sing 1.09 N N
33 C14 H11 C H sing 1.09 N N
34 C14 H12 C H sing 1.09 N N
35 N1 H13 N H sing 0.97 N N
36 N2 H14 N H sing 0.97 N N
37 C15 H15 C H sing 1.08 N N
38 C16 H16 C H sing 1.08 N N



VGZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VGZ 7ojo Open in New Window Bound ligand 2 1