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8TW : Summary
Code ![](/pdbe/static/images/help.png)
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8TW
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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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(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
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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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C7 H8 Cl2 O4 S
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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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259.107 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 |
OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C1=SC2C(C1C(=O)O)C(C2(Cl)Cl)(O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)(O)C2(Cl)Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C1=S[C@H]2[C@@H]([C@@H]1C(=O)O)C(C2(Cl)Cl)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CYWQDVFNRSXKKZ-JJYYJPOSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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22 (14 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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2017-03-08
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Last modified at ![](/pdbe/static/images/help.png)
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2018-01-12
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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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