Chemical Components in the PDB

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VR6 : Summary

Code

VR6

One-letter code

X

Molecule name

N-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(furan-2-yl)methyl]-2-[(pyridin-2-yl)oxy]ethan-1-amine
OpenEye OEToolkits 2.0.7 ~{N}-(furan-2-ylmethyl)-2-pyridin-2-yloxy-ethanamine

Formula

C12 H14 N2 O2

Formal charge

0

Molecular weight

218.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CNCc1ccco1)Oc1ccccn1
SMILES CACTVS 3.385 C(COc1ccccn1)NCc2occc2
SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)OCCNCc2ccco2
Canonical SMILES CACTVS 3.385 C(COc1ccccn1)NCc2occc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccnc(c1)OCCNCc2ccco2

IUPAC InChI

InChI=1S/C12H14N2O2/c1-2-6-14-12(5-1)16-9-7-13-10-11-4-3-8-15-11/h1-6,8,13H,7,9-10H2

IUPAC InChI key

RMGIKRSEGHAEEZ-UHFFFAOYSA-N
VR6

wwPDB Information

Atom count

30 (16 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



VR6 : 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 -1.283 -0.919 0.083
2 C7 C C1 N N N 0 -2.636 -1.219 0.572
3 C8 C C2 N Y N 0 -3.588 -0.149 0.105
4 C9 C C3 N Y N 0 -4.289 -0.166 -1.043
5 O1 O O1 N Y N 0 -3.885 0.981 0.766
6 C1 C C4 N Y N 0 5.204 0.954 -0.522
7 C5 C C5 N N N 0 1.068 -1.597 -0.006
8 C6 C C6 N N N 0 -0.326 -1.944 0.521
9 C4 C C7 N Y N 0 3.233 1.247 0.784
10 C3 C C8 N Y N 0 2.743 0.07 0.233
11 C2 C C9 N Y N 0 4.652 -0.204 -1.032
12 C11 C C10 N Y N 0 -4.768 1.699 0.053
13 C10 C C11 N Y N 0 -5.053 1.023 -1.075
14 O O O2 N N N 0 1.516 -0.381 0.595
15 C C C12 N Y N 0 4.487 1.696 0.405
16 N N N2 N Y N 0 3.457 -0.61 -0.649
17 H1 H H1 N N N 0 -1.275 -0.821 -0.921
18 H3 H H3 N N N 0 -2.956 -2.186 0.183
19 H4 H H4 N N N 0 -2.63 -1.25 1.661
20 H5 H H5 N N N 0 -4.272 -0.94 -1.796
21 H6 H H6 N N N 0 6.185 1.277 -0.838
22 H7 H H7 N N N 0 1.76 -2.402 0.242
23 H8 H H8 N N N 0 1.027 -1.474 -1.089
24 H9 H H9 N N N 0 -0.304 -1.98 1.61
25 H10 H H10 N N N 0 -0.631 -2.915 0.131
26 H11 H H11 N N N 0 2.648 1.8 1.503
27 H12 H H12 N N N 0 5.206 -0.786 -1.755
28 H13 H H13 N N N 0 -5.186 2.653 0.34
29 H14 H H14 N N N 0 -5.731 1.333 -1.857
30 H15 H H15 N N N 0 4.897 2.604 0.823



VR6 : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C9 C C sing 1.41 N Y
2 C10 C11 C C doub 1.35 N Y
3 C9 C8 C C doub 1.35 N Y
4 C11 O1 C O sing 1.34 N Y
5 C8 O1 C O sing 1.34 N Y
6 C8 C7 C C sing 1.51 N N
7 C7 N1 C N sing 1.47 N N
8 N1 C6 N C sing 1.47 N N
9 C6 C5 C C sing 1.53 N N
10 C5 O C O sing 1.43 N N
11 N C2 N C doub 1.32 N Y
12 N C3 N C sing 1.32 N Y
13 O C3 O C sing 1.36 N N
14 C2 C1 C C sing 1.38 N Y
15 C3 C4 C C doub 1.39 N Y
16 C1 C C C doub 1.39 N Y
17 C4 C C C sing 1.38 N Y
18 N1 H1 N H sing 1.01 N N
19 C7 H3 C H sing 1.09 N N
20 C7 H4 C H sing 1.09 N N
21 C9 H5 C H sing 1.08 N N
22 C1 H6 C H sing 1.08 N N
23 C5 H7 C H sing 1.09 N N
24 C5 H8 C H sing 1.09 N N
25 C6 H9 C H sing 1.09 N N
26 C6 H10 C H sing 1.09 N N
27 C4 H11 C H sing 1.08 N N
28 C2 H12 C H sing 1.08 N N
29 C11 H13 C H sing 1.08 N N
30 C10 H14 C H sing 1.08 N N
31 C H15 C H sing 1.08 N N



VR6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VR6 7fml Open in New Window Bound ligand 1 1