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A1D64 : Summary
Code
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A1D64
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One-letter code
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C
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Molecule name
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(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
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Systematic names
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Formula
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C9 H12 N2 O2 S
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Formal charge
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0
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Molecular weight
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212.269 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N[CH](CSc1ccc(N)cc1)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1N)SCC(C(=O)O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](CSc1ccc(N)cc1)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc(ccc1N)SC[C@@H](C(=O)O)N |
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IUPAC InChI | InChI=1S/C9H12N2O2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1 |
IUPAC InChI key | MKNUDZLYGPHPRY-QMMMGPOBSA-N |
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wwPDB Information |
Atom count
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26 (14 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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2024-03-27
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Last modified at
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2024-09-27
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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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