Chemical Components in the PDB

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58X : Summary

Code

58X

One-letter code

X

Molecule name

(2E)-3,7-dimethylocta-2,6-dienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-3,7-dimethylocta-2,6-dienoic acid
OpenEye OEToolkits 1.9.2 (2E)-3,7-dimethylocta-2,6-dienoic acid

Formula

C10 H16 O2

Formal charge

0

Molecular weight

168.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=[C@H]CCC(=[C@H]C(O)=O)C)C
SMILES CACTVS 3.385 CC(C)=CCCC(C)=CC(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(=CCCC(=CC(=O)O)C)C
Canonical SMILES CACTVS 3.385 CC(C)=CCC\C(C)=C\C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(=CCC/C(=C/C(=O)O)/C)C

IUPAC InChI

InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

IUPAC InChI key

ZHYZQXUYZJNEHD-VQHVLOKHSA-N
58X

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-26

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned



58X : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 4.924 0.221 -0.446
2 CAB C C2 N N N 0 3.526 0.323 0.106
3 CAC C C3 N N N 0 2.703 -0.69 -0.0040
4 CAD C C4 N N N 0 1.262 -0.538 0.41
5 CAE C C5 N N N 0 0.352 -0.932 -0.756
6 CAF C C6 N N N 0 3.073 1.591 0.784
7 CAG C C7 N N N 0 -1.089 -0.781 -0.342
8 CAH C C8 N N N 0 -1.747 0.341 -0.623
9 CAI C C9 N N N 0 -1.785 -1.9 0.389
10 CAJ C C10 N N N 0 -3.075 0.58 -0.04
11 H1 H H1 N N N 0 4.932 0.562 -1.481
12 H10 H H10 N N N 0 3.78 1.855 1.571
13 H11 H H11 N N N 0 3.027 2.398 0.052
14 H12 H H12 N N N 0 -1.306 1.077 -1.279
15 H13 H H13 N N N 0 -1.737 -1.717 1.463
16 H14 H H14 N N N 0 -2.827 -1.946 0.075
17 H15 H H15 N N N 0 -1.293 -2.845 0.159
18 H16 H H16 N N N 0 -4.66 1.772 -0.0040
19 H2 H H2 N N N 0 5.595 0.844 0.147
20 H3 H H3 N N N 0 5.258 -0.816 -0.401
21 H4 H H4 N N N 0 3.057 -1.634 -0.391
22 H5 H H5 N N N 0 1.059 -1.185 1.263
23 H6 H H6 N N N 0 1.07 0.498 0.686
24 H7 H H7 N N N 0 0.555 -0.285 -1.61
25 H8 H H8 N N N 0 0.544 -1.969 -1.032
26 H9 H H9 N N N 0 2.086 1.438 1.219
27 OAK O O1 N N N 0 -3.793 1.657 -0.415
28 OAL O O2 N N N 0 -3.526 -0.195 0.78



58X : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAI CAG C C sing 1.51 N N
2 CAF CAB C C sing 1.51 N N
3 OAL CAJ O C doub 1.22 N N
4 CAG CAE C C sing 1.51 N N
5 CAG CAH C C doub 1.33 E N
6 CAB CAC C C doub 1.31 N N
7 CAB CAA C C sing 1.51 N N
8 CAE CAD C C sing 1.53 N N
9 CAD CAC C C sing 1.51 N N
10 CAJ CAH C C sing 1.47 N N
11 CAJ OAK C O sing 1.35 N N
12 CAA H1 C H sing 1.09 N N
13 CAA H2 C H sing 1.09 N N
14 CAA H3 C H sing 1.09 N N
15 CAC H4 C H sing 1.08 N N
16 CAD H5 C H sing 1.09 N N
17 CAD H6 C H sing 1.09 N N
18 CAE H7 C H sing 1.09 N N
19 CAE H8 C H sing 1.09 N N
20 CAF H9 C H sing 1.09 N N
21 CAF H10 C H sing 1.09 N N
22 CAF H11 C H sing 1.09 N N
23 CAH H12 C H sing 1.08 N N
24 CAI H13 C H sing 1.09 N N
25 CAI H14 C H sing 1.09 N N
26 CAI H15 C H sing 1.09 N N
27 OAK H16 O H sing 0.97 N N



58X : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
58X 5df1 Open in New Window Bound ligand 2 1