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JQE : Summary
Code ![](/pdbe/static/images/help.png)
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JQE
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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-[2,5-bis(chloranyl)-1-benzothiophen-3-yl]ethanoic 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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C10 H6 Cl2 O2 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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261.124 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)Cc1c(Cl)sc2ccc(Cl)cc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)Cc1c(Cl)sc2ccc(Cl)cc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1Cl)c(c(s2)Cl)CC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C10H6Cl2O2S/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H,13,14) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BCQFHYKPVHGTMB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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21 (15 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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2019-03-20
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Last modified at ![](/pdbe/static/images/help.png)
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2020-04-03
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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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