![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
S6E : Summary
Code ![](/pdbe/static/images/help.png)
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S6E
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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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(-)cis-chlordane
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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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C10 H6 Cl8
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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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409.779 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 |
Cl[CH]1C[CH]2[CH]([CH]1Cl)[C]3(Cl)C(=C(Cl)[C]2(Cl)C3(Cl)Cl)Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cl[C@@H]1C[C@@H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C1[C@@H]2[C@H]([C@@H]([C@@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BIWJNBZANLAXMG-ISYKBROGSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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24 (18 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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2020-11-10
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Last modified at ![](/pdbe/static/images/help.png)
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2021-01-08
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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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S6E : Atoms of Molecule
Total Number of Atoms: 24
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C01 |
C |
C1 |
R |
N |
N |
0 |
0.387 |
-1.17 |
-0.838 |
2 |
C02 |
C |
C2 |
N |
N |
N |
0 |
1.119 |
-2.022 |
0.219 |
3 |
C03 |
C |
C3 |
R |
N |
N |
0 |
2.451 |
-1.271 |
0.463 |
4 |
CL1 |
CL |
CL1 |
N |
N |
N |
0 |
3.641 |
-1.64 |
-0.841 |
5 |
C05 |
C |
C4 |
S |
N |
N |
0 |
2.02 |
0.215 |
0.407 |
6 |
CL2 |
CL |
CL2 |
N |
N |
N |
0 |
3.428 |
1.265 |
0.0 |
7 |
C07 |
C |
C5 |
R |
N |
N |
0 |
0.966 |
0.267 |
-0.717 |
8 |
C08 |
C |
C6 |
S |
N |
N |
0 |
-0.244 |
1.108 |
-0.203 |
9 |
CL3 |
CL |
CL3 |
N |
N |
N |
0 |
-0.097 |
2.898 |
-0.362 |
10 |
C10 |
C |
C7 |
N |
N |
N |
0 |
-0.502 |
0.57 |
1.21 |
11 |
CL4 |
CL |
CL4 |
N |
N |
N |
0 |
-0.199 |
1.422 |
2.692 |
12 |
C12 |
C |
C8 |
N |
N |
N |
0 |
-0.994 |
-0.651 |
1.107 |
13 |
CL5 |
CL |
CL5 |
N |
N |
N |
0 |
-1.446 |
-1.679 |
2.431 |
14 |
C14 |
C |
C9 |
R |
N |
N |
0 |
-1.097 |
-1.008 |
-0.381 |
15 |
CL6 |
CL |
CL6 |
N |
N |
N |
0 |
-2.214 |
-2.358 |
-0.804 |
16 |
C16 |
C |
C10 |
N |
N |
N |
0 |
-1.424 |
0.411 |
-0.975 |
17 |
CL7 |
CL |
CL7 |
N |
N |
N |
0 |
-1.213 |
0.476 |
-2.764 |
18 |
CL8 |
CL |
CL8 |
N |
N |
N |
0 |
-3.041 |
1.019 |
-0.459 |
19 |
H1 |
H |
H1 |
N |
N |
N |
0 |
0.474 |
-1.575 |
-1.846 |
20 |
H2 |
H |
H2 |
N |
N |
N |
0 |
0.536 |
-2.071 |
1.138 |
21 |
H3 |
H |
H3 |
N |
N |
N |
0 |
1.311 |
-3.023 |
-0.166 |
22 |
H4 |
H |
H4 |
N |
N |
N |
0 |
2.86 |
-1.518 |
1.442 |
23 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.579 |
0.52 |
1.357 |
24 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.376 |
0.636 |
-1.657 |
S6E : Chemical Bonds
Total Number of Bonds: 26
S6E : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
S6E |
7axi ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723864305415) |
Bound ligand
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1 |
1 |
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