Chemical Components in the PDB

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JVB : Summary

Code

JVB

One-letter code

X

Molecule name

2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide

Formula

C14 H14 N2 O2

Formal charge

0

Molecular weight

242.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccccc1OCC(=O)Nc2cccnc2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1OCC(=O)Nc2cccnc2
Canonical SMILES CACTVS 3.385 Cc1ccccc1OCC(=O)Nc2cccnc2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1OCC(=O)Nc2cccnc2

IUPAC InChI

InChI=1S/C14H14N2O2/c1-11-5-2-3-7-13(11)18-10-14(17)16-12-6-4-8-15-9-12/h2-9H,10H2,1H3,(H,16,17)

IUPAC InChI key

MUOTYWWZYLNCGX-UHFFFAOYSA-N
JVB

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-02

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned



JVB : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 -0.821 0.165 0.109
2 N12 N N1 N N N 0 -1.885 0.983 0.24
3 C13 C C2 N Y N 0 -3.181 0.47 0.113
4 C15 C C3 N Y N 0 -4.777 -1.276 0.416
5 C01 C C4 N N N 0 3.415 -2.401 -0.312
6 C02 C C5 N Y N 0 3.813 -0.956 -0.15
7 C03 C C6 N Y N 0 5.148 -0.603 -0.144
8 C04 C C7 N Y N 0 5.514 0.722 0.005
9 C05 C C8 N Y N 0 4.544 1.697 0.148
10 C06 C C9 N Y N 0 3.207 1.349 0.142
11 C07 C C10 N Y N 0 2.838 0.021 -0.012
12 C09 C C11 N N N 0 0.574 0.734 0.14
13 C14 C C12 N Y N 0 -3.48 -0.814 0.563
14 C16 C C13 N Y N 0 -5.725 -0.455 -0.167
15 C18 C C14 N Y N 0 -4.188 1.236 -0.457
16 H1 H H1 N N N 0 -1.752 1.926 0.423
17 N17 N N2 N Y N 0 -5.411 0.757 -0.577
18 O08 O O1 N N N 0 1.523 -0.323 -0.018
19 O11 O O2 N N N 0 -0.987 -1.028 -0.03
20 H2 H H2 N N N 0 -5.045 -2.267 0.753
21 H3 H H3 N N N 0 3.347 -2.871 0.669
22 H4 H H4 N N N 0 2.447 -2.457 -0.81
23 H5 H H5 N N N 0 4.164 -2.918 -0.911
24 H6 H H6 N N N 0 5.907 -1.363 -0.255
25 H7 H H7 N N N 0 6.558 0.996 0.01
26 H8 H H8 N N N 0 4.832 2.732 0.263
27 H9 H H9 N N N 0 2.45 2.112 0.254
28 H10 H H10 N N N 0 0.692 1.452 -0.671
29 H11 H H11 N N N 0 0.742 1.233 1.094
30 H12 H H12 N N N 0 -2.719 -1.433 1.015
31 H13 H H13 N N N 0 -6.738 -0.811 -0.283
32 H14 H H14 N N N 0 -3.969 2.235 -0.805



JVB : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C05 C04 C C doub 1.38 N Y
2 C05 C06 C C sing 1.38 N Y
3 C04 C03 C C sing 1.38 N Y
4 C06 C07 C C doub 1.39 N Y
5 C03 C02 C C doub 1.38 N Y
6 C07 C02 C C sing 1.39 N Y
7 C07 O08 C O sing 1.36 N N
8 C02 C01 C C sing 1.51 N N
9 C09 O08 C O sing 1.43 N N
10 C09 C10 C C sing 1.51 N N
11 O11 C10 O C doub 1.21 N N
12 C10 N12 C N sing 1.35 N N
13 N12 C13 N C sing 1.4 N N
14 C18 C13 C C doub 1.39 N Y
15 C18 N17 C N sing 1.32 N Y
16 C13 C14 C C sing 1.39 N Y
17 N17 C16 N C doub 1.32 N Y
18 C14 C15 C C doub 1.38 N Y
19 C16 C15 C C sing 1.38 N Y
20 N12 H1 N H sing 0.97 N N
21 C15 H2 C H sing 1.08 N N
22 C01 H3 C H sing 1.09 N N
23 C01 H4 C H sing 1.09 N N
24 C01 H5 C H sing 1.09 N N
25 C03 H6 C H sing 1.08 N N
26 C04 H7 C H sing 1.08 N N
27 C05 H8 C H sing 1.08 N N
28 C06 H9 C H sing 1.08 N N
29 C09 H10 C H sing 1.09 N N
30 C09 H11 C H sing 1.09 N N
31 C14 H12 C H sing 1.08 N N
32 C16 H13 C H sing 1.08 N N
33 C18 H14 C H sing 1.08 N N



JVB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JVB 6r8p Open in New Window Bound ligand 1 1