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- ChemComp-C22: 3-chloro-L-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: C22
NameName: 3-chloro-L-alanine

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Chemical information

Composition
Formula: C3H6ClNO2 / Number of atoms: 13 / Formula weight: 123.538 / Formal charge: 0
Others

3r0w

ALA

Type: L-peptide linking / PDB classification: ATOMP / One letter code: A / Three letter code: C22 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R0W / Parent comp.: ALA
History
Create componentApr 25, 2011
Modify one letter codeApr 26, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / KEGG_Ligand / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / Rhea / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01ClCC(N)C(=O)O
CACTVS 3.370N[CH](CCl)C(O)=O
OpenEye OEToolkits 1.7.2C(C(C(=O)O)N)Cl

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCl)C(O)=O
OpenEye OEToolkits 1.7.2C([C@@H](C(=O)O)N)Cl

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InChI

InChI 1.03InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1

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InChIKey

InChI 1.03ASBJGPTTYPEMLP-REOHCLBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chloro-L-alanine
OpenEye OEToolkits 1.7.2(2R)-2-azanyl-3-chloranyl-propanoic acid

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