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TXM : Summary
Code ![](/pdbe/static/images/help.png)
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TXM
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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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(2S)-3-methyl-2-{5-methyl-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}butanoic 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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C20 H18 O3 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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338.42 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c3cc1c(c(C(C(C)C)C(O)=O)c(o1)C#Cc2sccc2)cc3C |
SMILES
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CACTVS |
3.385 |
CC(C)[CH](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)C(C(C)C)C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)[C@H](C(O)=O)c1c(oc2ccc(C)cc12)C#Cc3sccc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc2c(c1)c(c(o2)C#Cc3cccs3)[C@H](C(C)C)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H18O3S/c1-12(2)18(20(21)22)19-15-11-13(3)6-8-16(15)23-17(19)9-7-14-5-4-10-24-14/h4-6,8,10-12,18H,1-3H3,(H,21,22)/t18-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FTQGKZDOBXOFOX-SFHVURJKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (24 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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2020-04-02
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Last modified at ![](/pdbe/static/images/help.png)
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2021-04-02
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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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