Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VV0 : Summary

Code

VV0

One-letter code

X

Molecule name

4-amino-3-methyl-N-(propan-2-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-3-methyl-N-(propan-2-yl)benzamide
OpenEye OEToolkits 2.0.7 4-azanyl-3-methyl-~{N}-propan-2-yl-benzamide

Formula

C11 H16 N2 O

Formal charge

0

Molecular weight

192.258 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(ccc1N)C(=O)NC(C)C
SMILES CACTVS 3.385 CC(C)NC(=O)c1ccc(N)c(C)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1N)C(=O)NC(C)C
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)c1ccc(N)c(C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1N)C(=O)NC(C)C

IUPAC InChI

InChI=1S/C11H16N2O/c1-7(2)13-11(14)9-4-5-10(12)8(3)6-9/h4-7H,12H2,1-3H3,(H,13,14)

IUPAC InChI key

RXNCBCWEWIPAST-UHFFFAOYSA-N
VV0

wwPDB Information

Atom count

30 (14 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



VV0 : Atoms of Molecule

Total Number of Atoms: 30
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 2.138 0.399 0.098
2 C7 C C1 N N N 0 1.154 -0.521 0.145
3 C8 C C2 N N N 0 3.539 -0.023 0.171
4 C9 C C3 N N N 0 4.03 -0.404 -1.227
5 C1 C C4 N Y N 0 -2.593 -0.651 0.041
6 C5 C C5 N Y N 0 -1.892 1.651 -0.131
7 C6 C C6 N Y N 0 -2.907 0.699 -0.082
8 C4 C C7 N Y N 0 -0.575 1.259 -0.058
9 C3 C C8 N Y N 0 -0.257 -0.097 0.066
10 C2 C C9 N Y N 0 -1.278 -1.05 0.115
11 O O O1 N N N 0 1.429 -1.701 0.252
12 C10 C C10 N N N 0 4.39 1.127 0.714
13 N N N2 N N N 0 -4.237 1.099 -0.156
14 C C C11 N N N 0 -3.695 -1.678 0.1
15 H1 H H1 N N N 0 1.918 1.34 0.012
16 H2 H H2 N N N 0 3.625 -0.883 0.834
17 H3 H H3 N N N 0 5.072 -0.718 -1.173
18 H4 H H4 N N N 0 3.423 -1.224 -1.614
19 H5 H H5 N N N 0 3.943 0.456 -1.89
20 H6 H H6 N N N 0 -2.138 2.698 -0.228
21 H7 H H7 N N N 0 0.212 1.997 -0.097
22 H8 H H8 N N N 0 -1.036 -2.098 0.211
23 H9 H H9 N N N 0 4.04 1.399 1.709
24 H10 H H10 N N N 0 5.432 0.814 0.767
25 H11 H H11 N N N 0 4.303 1.988 0.05
26 H12 H H12 N N N 0 -4.945 0.437 -0.122
27 H13 H H13 N N N 0 -4.456 2.04 -0.242
28 H14 H H14 N N N 0 -3.935 -2.012 -0.909
29 H15 H H15 N N N 0 -3.368 -2.529 0.697
30 H16 H H16 N N N 0 -4.581 -1.234 0.555



VV0 : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C8 C C sing 1.53 N N
2 C8 N1 C N sing 1.46 N N
3 C8 C10 C C sing 1.53 N N
4 O C7 O C doub 1.22 N N
5 N1 C7 N C sing 1.35 N N
6 C7 C3 C C sing 1.48 N N
7 C2 C3 C C doub 1.4 N Y
8 C2 C1 C C sing 1.38 N Y
9 C3 C4 C C sing 1.4 N Y
10 C C1 C C sing 1.51 N N
11 C1 C6 C C doub 1.39 N Y
12 C4 C5 C C doub 1.38 N Y
13 C6 C5 C C sing 1.39 N Y
14 C6 N C N sing 1.39 N N
15 N1 H1 N H sing 0.97 N N
16 C8 H2 C H sing 1.09 N N
17 C9 H3 C H sing 1.09 N N
18 C9 H4 C H sing 1.09 N N
19 C9 H5 C H sing 1.09 N N
20 C5 H6 C H sing 1.08 N N
21 C4 H7 C H sing 1.08 N N
22 C2 H8 C H sing 1.08 N N
23 C10 H9 C H sing 1.09 N N
24 C10 H10 C H sing 1.09 N N
25 C10 H11 C H sing 1.09 N N
26 N H12 N H sing 0.97 N N
27 N H13 N H sing 0.97 N N
28 C H14 C H sing 1.09 N N
29 C H15 C H sing 1.09 N N
30 C H16 C H sing 1.09 N N



VV0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VV0 7fn1 Open in New Window Bound ligand 3 1