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WL1 : Summary
Code
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WL1
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One-letter code
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X
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Molecule name
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methyl 4-sulfanylbenzoate
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Systematic names
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Formula
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C8 H8 O2 S
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Formal charge
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0
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Molecular weight
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168.213 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1c(C(OC)=O)ccc(c1)S |
SMILES
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CACTVS |
3.385 |
COC(=O)c1ccc(S)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COC(=O)c1ccc(cc1)S |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)c1ccc(S)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COC(=O)c1ccc(cc1)S |
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IUPAC InChI | InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3 |
IUPAC InChI key | BTZOMWXSWVOOHG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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19 (11 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2020-10-30
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Last modified at
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2020-11-06
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Status
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Released
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Obsoleted
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Not Assigned
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