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MPD : Summary
Code
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MPD
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One-letter code
|
X
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Molecule name
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(4S)-2-METHYL-2,4-PENTANEDIOL
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Systematic names
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|
Formula
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C6 H14 O2
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Formal charge
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0
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Molecular weight
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118.174 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
11.02 |
OC(C)CC(O)(C)C |
SMILES
|
CACTVS |
3.352 |
C[CH](O)CC(C)(C)O |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CC(CC(C)(C)O)O |
Canonical SMILES
|
CACTVS |
3.352 |
C[C@H](O)CC(C)(C)O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[C@@H](CC(C)(C)O)O |
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IUPAC InChI | InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3/t5-/m0/s1 |
IUPAC InChI key | SVTBMSDMJJWYQN-YFKPBYRVSA-N |
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wwPDB Information |
Atom count
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22 (8 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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|
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MPD : Atoms of Molecule
Total Number of Atoms: 22
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 |
-1.297 |
-0.463 |
-1.462 |
2 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-1.118 |
-0.087 |
0.01 |
3 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.061 |
1.336 |
0.134 |
4 |
CM |
C |
CM |
N |
N |
N |
0 |
-2.3 |
-0.622 |
0.82 |
5 |
C3 |
C |
C3 |
N |
N |
N |
0 |
0.181 |
-0.698 |
0.539 |
6 |
C4 |
C |
C4 |
S |
N |
N |
0 |
1.363 |
-0.162 |
-0.272 |
7 |
O4 |
O |
O4 |
N |
N |
N |
0 |
1.491 |
1.245 |
-0.055 |
8 |
C5 |
C |
C5 |
N |
N |
N |
0 |
2.647 |
-0.865 |
0.173 |
9 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-0.455 |
-0.082 |
-2.04 |
10 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-1.341 |
-1.548 |
-1.557 |
11 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-2.223 |
-0.028 |
-1.839 |
12 |
HO2 |
H |
HO2 |
N |
N |
N |
0 |
-0.948 |
1.647 |
1.043 |
13 |
HM1 |
H |
HM1 |
N |
N |
N |
0 |
-2.344 |
-1.707 |
0.725 |
14 |
HM2 |
H |
HM2 |
N |
N |
N |
0 |
-2.173 |
-0.354 |
1.869 |
15 |
HM3 |
H |
HM3 |
N |
N |
N |
0 |
-3.226 |
-0.187 |
0.444 |
16 |
H31 |
H |
H31 |
N |
N |
N |
0 |
0.308 |
-0.429 |
1.587 |
17 |
H32 |
H |
H32 |
N |
N |
N |
0 |
0.137 |
-1.783 |
0.444 |
18 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.193 |
-0.352 |
-1.332 |
19 |
HO4 |
H |
HO4 |
N |
N |
N |
0 |
1.645 |
1.488 |
0.868 |
20 |
H51 |
H |
H51 |
N |
N |
N |
0 |
2.549 |
-1.939 |
0.007 |
21 |
H52 |
H |
H52 |
N |
N |
N |
0 |
3.489 |
-0.484 |
-0.405 |
22 |
H53 |
H |
H53 |
N |
N |
N |
0 |
2.817 |
-0.675 |
1.232 |
MPD : Chemical Bonds
Total Number of Bonds: 21
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C1 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
2 |
C1 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
3 |
C1 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
4 |
C1 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
5 |
C2 |
O2 |
C |
O |
sing |
1.43 |
N |
N |
6 |
C2 |
CM |
C |
C |
sing |
1.53 |
N |
N |
7 |
C2 |
C3 |
C |
C |
sing |
1.53 |
N |
N |
8 |
O2 |
HO2 |
O |
H |
sing |
0.97 |
N |
N |
9 |
CM |
HM1 |
C |
H |
sing |
1.09 |
N |
N |
10 |
CM |
HM2 |
C |
H |
sing |
1.09 |
N |
N |
11 |
CM |
HM3 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C3 |
C4 |
C |
C |
sing |
1.53 |
N |
N |
13 |
C3 |
H31 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C3 |
H32 |
C |
H |
sing |
1.09 |
N |
N |
15 |
C4 |
O4 |
C |
O |
sing |
1.43 |
N |
N |
16 |
C4 |
C5 |
C |
C |
sing |
1.53 |
N |
N |
17 |
C4 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
18 |
O4 |
HO4 |
O |
H |
sing |
0.97 |
N |
N |
19 |
C5 |
H51 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C5 |
H52 |
C |
H |
sing |
1.09 |
N |
N |
21 |
C5 |
H53 |
C |
H |
sing |
1.09 |
N |
N |
MPD : Used in PDB Entries
Total Number of PDB Entries: 2184
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