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CC8 : Summary
Code
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CC8
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One-letter code
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X
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Molecule name
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(2S)-2-METHYL-3-SULFANYLPROPANOIC ACID
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Systematic names
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Formula
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C4 H8 O2 S
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Formal charge
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0
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Molecular weight
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120.17 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)C(C)CS |
SMILES
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CACTVS |
3.352 |
C[CH](CS)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.6.1 |
CC(CS)C(=O)O |
Canonical SMILES
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CACTVS |
3.352 |
C[C@H](CS)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
C[C@H](CS)C(=O)O |
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IUPAC InChI | InChI=1S/C4H8O2S/c1-3(2-7)4(5)6/h3,7H,2H2,1H3,(H,5,6)/t3-/m1/s1 |
IUPAC InChI key | MHRDCHHESNJQIS-GSVOUGTGSA-N |
Is part of |
X8Z
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wwPDB Information |
Atom count
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15 (7 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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2010-09-22
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Last modified at
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2012-01-13
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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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