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HCS : Summary
Code 
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HCS
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One-letter code 
|
X
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Molecule name 
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2-AMINO-4-MERCAPTO-BUTYRIC ACID
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Systematic names 
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|
Formula 
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C4 H9 N O2 S
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Formal charge 
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0
|
Molecular weight 
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135.185 Da
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SMILES 
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Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(O)C(N)CCS |
SMILES
|
CACTVS |
3.341 |
N[CH](CCS)C(O)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CS)C(C(=O)O)N |
Canonical SMILES
|
CACTVS |
3.341 |
N[C@@H](CCS)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C(CS)[C@@H](C(=O)O)N |
|
IUPAC InChI  | InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 |
IUPAC InChI key  | FFFHZYDWPBMWHY-VKHMYHEASA-N |
Is part of  |
WT4
, HCV
|
|
wwPDB Information |
Atom count 
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17 (8 without Hydrogen)
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Polymer type 
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Bound ligand
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Type description 
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L-PEPTIDE LINKING
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Type code 
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ATOMP
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Is modified 
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Yes
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Standard parent 
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UNK
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Defined at 
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2001-08-14
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Last modified at 
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2011-06-04
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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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