![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
H95 : Summary
Code ![](/pdbe/static/images/help.png)
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H95
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(2~{S},5~{R})-hexane-2,5-diol
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C6 H14 O2
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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118.174 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](O)CC[CH](C)O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CCC(C)O)O |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](O)CC[C@@H](C)O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](CC[C@H](C)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OHMBHFSEKCCCBW-OLQVQODUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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22 (8 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2018-11-30
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Last modified at ![](/pdbe/static/images/help.png)
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2019-08-09
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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H95 : 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 |
C01 |
C |
C1 |
N |
N |
N |
0 |
2.991 |
-0.995 |
0.056 |
2 |
C02 |
C |
C2 |
S |
N |
N |
0 |
1.894 |
-0.006 |
-0.344 |
3 |
C03 |
C |
C3 |
N |
N |
N |
0 |
0.559 |
-0.458 |
0.251 |
4 |
C04 |
C |
C4 |
N |
N |
N |
0 |
-0.559 |
0.458 |
-0.251 |
5 |
C05 |
C |
C5 |
R |
N |
N |
0 |
-1.894 |
0.006 |
0.344 |
6 |
C06 |
C |
C6 |
N |
N |
N |
0 |
-2.991 |
0.995 |
-0.056 |
7 |
O07 |
O |
O1 |
N |
N |
N |
0 |
-2.221 |
-1.294 |
-0.151 |
8 |
O08 |
O |
O2 |
N |
N |
N |
0 |
2.221 |
1.294 |
0.151 |
9 |
H012 |
H |
H1 |
N |
N |
N |
0 |
3.943 |
-0.673 |
-0.368 |
10 |
H011 |
H |
H2 |
N |
N |
N |
0 |
3.071 |
-1.029 |
1.142 |
11 |
H013 |
H |
H3 |
N |
N |
N |
0 |
2.742 |
-1.987 |
-0.322 |
12 |
H021 |
H |
H4 |
N |
N |
N |
0 |
1.815 |
0.028 |
-1.431 |
13 |
H032 |
H |
H5 |
N |
N |
N |
0 |
0.353 |
-1.484 |
-0.056 |
14 |
H031 |
H |
H6 |
N |
N |
N |
0 |
0.61 |
-0.407 |
1.338 |
15 |
H042 |
H |
H7 |
N |
N |
N |
0 |
-0.353 |
1.484 |
0.056 |
16 |
H041 |
H |
H8 |
N |
N |
N |
0 |
-0.61 |
0.407 |
-1.338 |
17 |
H051 |
H |
H9 |
N |
N |
N |
0 |
-1.815 |
-0.028 |
1.431 |
18 |
H063 |
H |
H10 |
N |
N |
N |
0 |
-3.943 |
0.673 |
0.368 |
19 |
H062 |
H |
H11 |
N |
N |
N |
0 |
-2.742 |
1.987 |
0.322 |
20 |
H061 |
H |
H12 |
N |
N |
N |
0 |
-3.071 |
1.029 |
-1.142 |
21 |
H071 |
H |
H13 |
N |
N |
N |
0 |
-3.057 |
-1.644 |
0.186 |
22 |
H081 |
H |
H14 |
N |
N |
N |
0 |
3.057 |
1.644 |
-0.186 |
H95 : Chemical Bonds
Total Number of Bonds: 21
H95 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
H95 |
6ibb ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724398357546) |
Bound ligand
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1 |
1 |
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