Chemical Components in the PDB

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V7L : Summary

Code

V7L

One-letter code

X

Molecule name

N,N~2~-dimethyl-N-(pyridin-2-yl)glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N~2~-dimethyl-N-(pyridin-2-yl)glycinamide
OpenEye OEToolkits 2.0.7 ~{N}-methyl-2-(methylamino)-~{N}-pyridin-2-yl-ethanamide

Formula

C9 H13 N3 O

Formal charge

0

Molecular weight

179.219 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C(=O)CNC)c1ccccn1
SMILES CACTVS 3.385 CNCC(=O)N(C)c1ccccn1
SMILES OpenEye OEToolkits 2.0.7 CNCC(=O)N(C)c1ccccn1
Canonical SMILES CACTVS 3.385 CNCC(=O)N(C)c1ccccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 CNCC(=O)N(C)c1ccccn1

IUPAC InChI

InChI=1S/C9H13N3O/c1-10-7-9(13)12(2)8-5-3-4-6-11-8/h3-6,10H,7H2,1-2H3

IUPAC InChI key

NMGYUUWTXRESMX-UHFFFAOYSA-N
V7L

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned



V7L : Atoms of Molecule

Total Number of Atoms: 26
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 0.08 -0.761 -0.019
2 C7 C C1 N Y N 0 -3.759 0.722 0.009
3 C8 C C2 N Y N 0 -2.651 1.543 -0.052
4 N2 N N2 N Y N 0 -1.433 1.036 -0.06
5 C1 C C3 N N N 0 2.533 -0.439 -0.002
6 C5 C C4 N Y N 0 -2.294 -1.156 0.054
7 C6 C C5 N Y N 0 -3.583 -0.654 0.063
8 C4 C C6 N Y N 0 -1.224 -0.27 -0.009
9 C3 C C7 N N N 0 0.318 -2.206 -0.074
10 C2 C C8 N N N 0 1.123 0.093 0.015
11 O O O1 N N N 0 0.926 1.288 0.061
12 N N N3 N N N 0 3.48 0.684 0.043
13 C C C9 N N N 0 4.867 0.203 0.027
14 H1 H H1 N N N 0 -4.753 1.146 0.019
15 H2 H H2 N N N 0 -2.783 2.614 -0.095
16 H3 H H3 N N N 0 2.69 -1.081 0.864
17 H4 H H4 N N N 0 2.693 -1.013 -0.915
18 H5 H H5 N N N 0 -2.12 -2.221 0.096
19 H6 H H6 N N N 0 -4.433 -1.318 0.112
20 H7 H H7 N N N 0 0.375 -2.603 0.939
21 H8 H H8 N N N 0 -0.5 -2.689 -0.609
22 H9 H H9 N N N 0 1.257 -2.4 -0.594
23 H10 H H10 N N N 0 3.312 1.329 -0.715
24 H12 H H12 N N N 0 5.041 -0.436 0.893
25 H13 H H13 N N N 0 5.044 -0.367 -0.885
26 H14 H H14 N N N 0 5.548 1.054 0.061



V7L : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C7 C8 C C doub 1.38 N Y
2 C7 C6 C C sing 1.39 N Y
3 C8 N2 C N sing 1.32 N Y
4 C6 C5 C C doub 1.38 N Y
5 N2 C4 N C doub 1.32 N Y
6 C5 C4 C C sing 1.39 N Y
7 C4 N1 C N sing 1.39 N N
8 N1 C3 N C sing 1.47 N N
9 N1 C2 N C sing 1.35 N N
10 C2 O C O doub 1.21 N N
11 C2 C1 C C sing 1.51 N N
12 N C1 N C sing 1.47 N N
13 N C N C sing 1.47 N N
14 C7 H1 C H sing 1.08 N N
15 C8 H2 C H sing 1.08 N N
16 C1 H3 C H sing 1.09 N N
17 C1 H4 C H sing 1.09 N N
18 C5 H5 C H sing 1.08 N N
19 C6 H6 C H sing 1.08 N N
20 C3 H7 C H sing 1.09 N N
21 C3 H8 C H sing 1.09 N N
22 C3 H9 C H sing 1.09 N N
23 N H10 N H sing 1.01 N N
24 C H12 C H sing 1.09 N N
25 C H13 C H sing 1.09 N N
26 C H14 C H sing 1.09 N N



V7L : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
V7L 7fkc Open in New Window Bound ligand 1 1