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CS1 : Summary
Code
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CS1
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One-letter code
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C
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Molecule name
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S-(2-ANILINYL-SULFANYL)-CYSTEINE
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Synonyms
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3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE
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Systematic names
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Formula
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C9 H12 N2 O2 S2
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Formal charge
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0
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Molecular weight
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244.334 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(N)CSSc1ccccc1N |
SMILES
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CACTVS |
3.341 |
N[CH](CSSc1ccccc1N)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)N)SSCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CSSc1ccccc1N)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N |
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IUPAC InChI | InChI=1S/C9H12N2O2S2/c10-6-3-1-2-4-8(6)15-14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1 |
IUPAC InChI key | ZHCKRZMSUKPEHB-ZETCQYMHSA-N |
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wwPDB Information |
Atom count
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27 (15 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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2007-02-02
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Last modified at
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2021-03-01
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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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