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MCR : Summary
Code
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MCR
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One-letter code
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X
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Molecule name
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SULFANYLACETIC ACID
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Synonyms
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MERCAPTOACETIC ACID
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Systematic names
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Formula
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C2 H4 O2 S
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Formal charge
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0
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Molecular weight
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92.117 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)CS |
SMILES
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CACTVS |
3.341 |
OC(=O)CS |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(=O)O)S |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)CS |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(=O)O)S |
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IUPAC InChI | InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4) |
IUPAC InChI key | CWERGRDVMFNCDR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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9 (5 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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2003-02-12
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Last modified at
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2023-11-03
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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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