Chemical Components in the PDB

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0VT : Summary

Code

0VT

One-letter code

X

Molecule name

6-methylhept-5-en-2-one

Synonyms

6-methyl-5-hepten-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-methylhept-5-en-2-one
OpenEye OEToolkits 1.7.6 6-methylhept-5-en-2-one

Formula

C8 H14 O

Formal charge

0

Molecular weight

126.196 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)CC\C=C(/C)C
SMILES CACTVS 3.370 CC(C)=CCCC(C)=O
SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=O)C)C
Canonical SMILES CACTVS 3.370 CC(C)=CCCC(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=CCCC(=O)C)C

IUPAC InChI

InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3

IUPAC InChI key

UHEPJGULSIKKTP-UHFFFAOYSA-N
0VT

wwPDB Information

Atom count

23 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned



0VT : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 3.711 -0.738 -0.095
2 C2 C C2 N N N 0 2.391 -0.014 -0.036
3 C3 C C3 N N N 0 1.349 -0.594 0.506
4 C4 C C4 N N N 0 0.029 0.13 0.565
5 C5 C C5 N N N 0 -1.054 -0.729 -0.09
6 C6 C C6 N N N 0 -2.374 -0.0050 -0.031
7 C7 C C7 N N N 0 2.27 1.378 -0.601
8 C8 C C8 N N N 0 -3.61 -0.642 -0.612
9 H11 H H11 N N N 0 4.286 -0.52 0.805
10 H12 H H12 N N N 0 4.268 -0.407 -0.971
11 H13 H H13 N N N 0 3.534 -1.812 -0.161
12 H31 H H31 N N N 0 1.436 -1.592 0.911
13 H41 H H41 N N N 0 -0.236 0.319 1.605
14 H42 H H42 N N N 0 0.111 1.079 0.033
15 H51 H H51 N N N 0 -0.789 -0.918 -1.13
16 H52 H H52 N N N 0 -1.136 -1.678 0.442
17 H71 H H71 N N N 0 1.966 2.066 0.189
18 H72 H H72 N N N 0 1.522 1.384 -1.394
19 H73 H H73 N N N 0 3.232 1.691 -1.005
20 H81 H H81 N N N 0 -3.329 -1.288 -1.444
21 H82 H H82 N N N 0 -4.287 0.134 -0.968
22 H83 H H83 N N N 0 -4.109 -1.235 0.155
23 O9 O O9 N N N 0 -2.442 1.086 0.481



0VT : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C7 C2 C C sing 1.51 N N
3 C2 C3 C C doub 1.31 N N
4 C3 C4 C C sing 1.51 N N
5 C4 C5 C C sing 1.53 N N
6 C5 C6 C C sing 1.51 N N
7 C8 C6 C C sing 1.51 N N
8 C6 O9 C O doub 1.21 N N
9 C4 H42 C H sing 1.09 N N
10 C4 H41 C H sing 1.09 N N
11 C5 H51 C H sing 1.09 N N
12 C5 H52 C H sing 1.09 N N
13 C7 H73 C H sing 1.09 N N
14 C7 H72 C H sing 1.09 N N
15 C7 H71 C H sing 1.09 N N
16 C8 H83 C H sing 1.09 N N
17 C8 H82 C H sing 1.09 N N
18 C8 H81 C H sing 1.09 N N
19 C1 H11 C H sing 1.09 N N
20 C1 H13 C H sing 1.09 N N
21 C1 H12 C H sing 1.09 N N
22 C3 H31 C H sing 1.08 N N



0VT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0VT 4fqt Open in New Window Bound ligand 2 1