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K1R : Summary
Code
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K1R
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One-letter code
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C
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Molecule name
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(2S)-2-AMINO-4-[({[(2R)-2-AMINO-2-CARBOXYETHYL]THIO}AMINO)SULFINYL]BUTANOIC ACID
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Systematic names
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Formula
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C7 H15 N3 O5 S2
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Formal charge
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0
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Molecular weight
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285.341 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(NSCC(N)C(=O)O)CCC(C(=O)O)N |
SMILES
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CACTVS |
3.341 |
N[CH](CC[S](=O)NSC[CH](N)C(O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(CS(=O)NSCC(C(=O)O)N)C(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CC[S@@](=O)NSC[C@H](N)C(O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C[S@@](=O)NSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N |
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IUPAC InChI | InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-17(15)10-16-3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1 |
IUPAC InChI key | DHJNYCBDPASKIW-QJBRIOCBSA-N |
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wwPDB Information |
Atom count
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32 (17 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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2006-03-17
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Last modified at
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2020-06-17
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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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