Chemical Components in the PDB

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54F : Summary

Code

54F

One-letter code

X

Molecule name

3-(pyridin-2-yloxy)aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(pyridin-2-yloxy)aniline
OpenEye OEToolkits 1.7.6 3-pyridin-2-yloxyaniline

Formula

C11 H10 N2 O

Formal charge

0

Molecular weight

186.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1cc(N)ccc1)c2ncccc2
SMILES CACTVS 3.370 Nc1cccc(Oc2ccccn2)c1
SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)Oc2cccc(c2)N
Canonical SMILES CACTVS 3.370 Nc1cccc(Oc2ccccn2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccnc(c1)Oc2cccc(c2)N

IUPAC InChI

InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h1-8H,12H2

IUPAC InChI key

CLQMOPKXIBQKKG-UHFFFAOYSA-N
54F

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-02

Last modified at

2012-11-23

Status

Released

Obsoleted

Not Assigned



54F : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 1.331 -0.571 -0.515
2 C2 C C2 N Y N 0 1.509 0.402 0.363
3 C3 C C3 N Y N 0 2.787 0.759 0.775
4 C4 C C4 N Y N 0 3.875 0.081 0.254
5 C5 C C5 N Y N 0 3.646 -0.934 -0.664
6 C6 C C6 N Y N 0 2.349 -1.235 -1.028
7 N8 N N8 N N N 0 -3.326 -1.901 0.639
8 C9 C C9 N Y N 0 -2.681 -0.725 0.246
9 C10 C C10 N Y N 0 -1.429 -0.415 0.758
10 C11 C C11 N Y N 0 -0.793 0.752 0.366
11 C12 C C12 N Y N 0 -1.408 1.607 -0.538
12 C13 C C13 N Y N 0 -2.655 1.296 -1.047
13 H4 H H4 N N N 0 4.881 0.337 0.556
14 C14 C C14 N Y N 0 -3.29 0.132 -0.662
15 OAK O OAK N N N 0 0.433 1.059 0.865
16 H3 H H3 N N N 0 2.929 1.554 1.491
17 H5 H H5 N N N 0 4.474 -1.483 -1.089
18 H6 H H6 N N N 0 2.165 -2.024 -1.743
19 HN8 H HN8 N N N 0 -2.899 -2.5 1.27
20 HN8A H HN8A N N N 0 -4.201 -2.117 0.281
21 H10 H H10 N N N 0 -0.952 -1.081 1.462
22 H12 H H12 N N N 0 -0.912 2.516 -0.844
23 H13 H H13 N N N 0 -3.132 1.964 -1.75
24 H14 H H14 N N N 0 -4.263 -0.11 -1.064



54F : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C doub 1.32 N Y
2 N1 C6 N C sing 1.32 N Y
3 C2 C3 C C sing 1.39 N Y
4 C2 OAK C O sing 1.36 N N
5 C3 C4 C C doub 1.38 N Y
6 C4 C5 C C sing 1.39 N Y
7 C5 C6 C C doub 1.38 N Y
8 N8 C9 N C sing 1.4 N N
9 C9 C10 C C doub 1.39 N Y
10 C9 C14 C C sing 1.39 N Y
11 C10 C11 C C sing 1.39 N Y
12 C11 C12 C C doub 1.39 N Y
13 C11 OAK C O sing 1.36 N N
14 C12 C13 C C sing 1.38 N Y
15 C13 C14 C C doub 1.38 N Y
16 C3 H3 C H sing 1.08 N N
17 C4 H4 C H sing 1.08 N N
18 C5 H5 C H sing 1.08 N N
19 C6 H6 C H sing 1.08 N N
20 N8 HN8 N H sing 0.97 N N
21 N8 HN8A N H sing 0.97 N N
22 C10 H10 C H sing 1.08 N N
23 C12 H12 C H sing 1.08 N N
24 C13 H13 C H sing 1.08 N N
25 C14 H14 C H sing 1.08 N N



54F : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
54F 4b0b Open in New Window Bound ligand 2 1
54F 5r9o Open in New Window Bound ligand 1 1