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03H : Summary
Code
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03H
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One-letter code
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X
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Molecule name
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(2S)-2-chloro-4-methylpentanoic acid
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Systematic names
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Formula
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C6 H11 Cl O2
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Formal charge
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0
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Molecular weight
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150.603 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
ClC(C(=O)O)CC(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)C[CH](Cl)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(C)CC(C(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)C[C@H](Cl)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
CC(C)C[C@@H](C(=O)O)Cl |
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IUPAC InChI | InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1 |
IUPAC InChI key | CBQBIPRPIHIKPW-YFKPBYRVSA-N |
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wwPDB Information |
Atom count
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20 (9 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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2011-09-28
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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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