Chemical Components in the PDB

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2K6 : Summary

Code

2K6

One-letter code

X

Molecule name

(3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(4-methoxyphenyl)-5-oxohexanenitrile
OpenEye OEToolkits 1.7.6 (3R)-3-(4-methoxyphenyl)-5-oxidanylidene-hexanenitrile

Formula

C13 H15 N O2

Formal charge

0

Molecular weight

217.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)CC(c1ccc(OC)cc1)CC#N
SMILES CACTVS 3.385 COc1ccc(cc1)[CH](CC#N)CC(C)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=O)CC(CC#N)c1ccc(cc1)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@H](CC#N)CC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)C[C@@H](CC#N)c1ccc(cc1)OC

IUPAC InChI

InChI=1S/C13H15NO2/c1-10(15)9-12(7-8-14)11-3-5-13(16-2)6-4-11/h3-6,12H,7,9H2,1-2H3/t12-/m1/s1

IUPAC InChI key

UZVHUQSCXULJKG-GFCCVEGCSA-N
2K6

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-08

Last modified at

2015-03-27

Status

Released

Obsoleted

Not Assigned



2K6 : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C11 N N N 0 4.916 -0.918 0.879
2 O1 O O1 N N N 0 4.304 -0.439 -0.319
3 C2 C C10 N Y N 0 2.952 -0.294 -0.306
4 C3 C C9 N Y N 0 2.292 0.167 -1.436
5 C4 C C7 N Y N 0 0.919 0.313 -1.421
6 C5 C C8 N Y N 0 2.23 -0.613 0.835
7 C6 C C6 N Y N 0 0.857 -0.465 0.845
8 C7 C C5 N Y N 0 0.202 0.0 -0.28
9 C8 C C4 R N N 0 -1.296 0.161 -0.266
10 C9 C C3 N N N 0 -1.952 -1.192 0.018
11 C10 C C2 N N N 0 -3.449 -1.057 -0.089
12 C11 C C1 N N N 0 -4.332 -2.255 0.147
13 C12 C C12 N N N 0 -1.692 1.158 0.826
14 C13 C C13 N N N 0 -1.16 2.489 0.49
15 N1 N N14 N N N 0 -0.75 3.516 0.231
16 H1 H H1 N N N 0 4.518 -1.904 1.122
17 H2 H H2 N N N 0 5.994 -0.987 0.734
18 H3 H H3 N N N 0 4.703 -0.229 1.697
19 H4 H H4 N N N 0 2.851 0.411 -2.327
20 H5 H H5 N N N 0 0.404 0.672 -2.3
21 H6 H H6 N N N 0 2.742 -0.976 1.714
22 H7 H H7 N N N 0 0.294 -0.713 1.733
23 H8 H H8 N N N 0 -1.632 0.531 -1.235
24 H9 H H9 N N N 0 -1.601 -1.925 -0.708
25 H10 H H10 N N N 0 -1.688 -1.52 1.023
26 H13 H H13 N N N 0 -4.173 -2.63 1.158
27 H14 H H14 N N N 0 -5.377 -1.966 0.027
28 H15 H H15 N N N 0 -4.087 -3.035 -0.573
29 H16 H H16 N N N 0 -2.778 1.208 0.896
30 H17 H H17 N N N 0 -1.28 0.833 1.781
31 O2 O O2 N N Y 0 -3.941 0.011 -0.363



2K6 : 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 C9 C10 C C sing 1.51 N N
2 C9 C8 C C sing 1.53 N N
3 C10 C11 C C sing 1.51 N N
4 N1 C13 N C trip 1.14 N N
5 C13 C12 C C sing 1.47 N N
6 C12 C8 C C sing 1.53 N N
7 C8 C7 C C sing 1.51 N N
8 C7 C4 C C doub 1.38 N Y
9 C7 C6 C C sing 1.38 N Y
10 C4 C3 C C sing 1.38 N Y
11 C6 C5 C C doub 1.38 N Y
12 C3 C2 C C doub 1.39 N Y
13 C5 C2 C C sing 1.39 N Y
14 C2 O1 C O sing 1.36 N N
15 O1 C1 O C sing 1.43 N N
16 C1 H1 C H sing 1.09 N N
17 C1 H2 C H sing 1.09 N N
18 C1 H3 C H sing 1.09 N N
19 C3 H4 C H sing 1.08 N N
20 C4 H5 C H sing 1.08 N N
21 C5 H6 C H sing 1.08 N N
22 C6 H7 C H sing 1.08 N N
23 C8 H8 C H sing 1.09 N N
24 C9 H9 C H sing 1.09 N N
25 C9 H10 C H sing 1.09 N N
26 C11 H13 C H sing 1.09 N N
27 C11 H14 C H sing 1.09 N N
28 C11 H15 C H sing 1.09 N N
29 C12 H16 C H sing 1.09 N N
30 C12 H17 C H sing 1.09 N N
31 C10 O2 C O doub 1.21 N N



2K6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2K6 4pa8 Open in New Window Bound ligand 1 1