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- ChemComp-142: CARBIDOPA -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 142
NameName: carbidopa
Synonyms: KINSON; 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL-PROPIONIC ACID
Commentmedication*YM

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Chemical information

Composition
Formula: C10H14N2O4 / Number of atoms: 30 / Formula weight: 226.229 / Formal charge: 0
Others

1js3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 142 / Model coordinates PDB-ID: 1JS3
History
Create componentAug 23, 2001
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04O=C(O)C(NN)(Cc1cc(O)c(O)cc1)C
CACTVS 3.341C[C](Cc1ccc(O)c(O)c1)(NN)C(O)=O
OpenEye OEToolkits 1.5.0CC(Cc1ccc(c(c1)O)O)(C(=O)O)NN

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SMILES CANONICAL

CACTVS 3.341C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O
OpenEye OEToolkits 1.5.0C[C@](Cc1ccc(c(c1)O)O)(C(=O)O)NN

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InChI

InChI 1.03InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1

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InChIKey

InChI 1.03TZFNLOMSOLWIDK-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methylpropanoic acid
OpenEye OEToolkits 1.5.0(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methyl-propanoic acid

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PDB entries

Showing all 4 items

PDB-1js3:
Crystal structure of dopa decarboxylase in complex with the inhibitor carbidopa

PDB-7cx0:
Crystal structure of a tyrosine decarboxylase from Enterococcus faecalis in complex with the cofactor PLP and inhibitor carbidopa

PDB-8x0p:
Crystal structure of Tyrosine decarboxylase in complex with the cofactor PLP and inhibitor carbidopa

PDB-9gns:
X-ray structure of Human holo aromatic L-amino acid decarboxylase (AADC) complex with Carbidopa at physiological pH

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