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NZ3 : Summary
Code
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NZ3
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One-letter code
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X
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Molecule name
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N-(methylsulfonyl)-N-phenyl-D-alanine
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Systematic names
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Formula
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C10 H13 N O4 S
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Formal charge
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0
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Molecular weight
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243.28 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(N(c1ccccc1)C(C(=O)O)C)C |
SMILES
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CACTVS |
3.370 |
C[CH](N(c1ccccc1)[S](C)(=O)=O)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C(=O)O)N(c1ccccc1)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.370 |
C[C@@H](N(c1ccccc1)[S](C)(=O)=O)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@H](C(=O)O)N(c1ccccc1)S(=O)(=O)C |
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IUPAC InChI | InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m1/s1 |
IUPAC InChI key | RIWCJTAAIOCFTR-MRVPVSSYSA-N |
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wwPDB Information |
Atom count
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29 (16 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-06-05
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Last modified at
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2014-05-16
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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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