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CSD : Summary
Code
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CSD
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One-letter code
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C
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Molecule name
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3-SULFINOALANINE
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Synonyms
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S-CYSTEINESULFINIC ACID
S-SULFINOCYSTEINE
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Systematic names
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Formula
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C3 H7 N O4 S
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Formal charge
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0
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Molecular weight
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153.157 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C(N)CS(=O)O |
SMILES
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CACTVS |
3.385 |
N[CH](C[S](O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C(C(C(=O)O)N)S(=O)O |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@@H](C[S](O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C([C@@H](C(=O)O)N)[S@@](=O)O |
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IUPAC InChI | InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 |
IUPAC InChI key | ADVPTQAUNPRNPO-REOHCLBHSA-N |
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wwPDB Information |
Atom count
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16 (9 without Hydrogen)
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Polymer type
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Amino Acid
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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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CYS
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Defined at
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1999-07-08
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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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