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- ChemComp-MCR: SULFANYLACETIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: MCR
NameName: sulfanylacetic acid / Synonyms: MERCAPTOACETIC ACID

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Chemical information

Composition
Formula: C2H4O2S / Number of atoms: 9 / Formula weight: 92.117 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: MCR
History
Create componentFeb 12, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
Modify backboneNov 3, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / HMDB / KEGG_Ligand / NMRShiftDB / 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)CS
CACTVS 3.341OC(=O)CS
OpenEye OEToolkits 1.5.0C(C(=O)O)S

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SMILES CANONICAL

CACTVS 3.341OC(=O)CS
OpenEye OEToolkits 1.5.0C(C(=O)O)S

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InChI

InChI 1.03InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)

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InChIKey

InChI 1.03CWERGRDVMFNCDR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04sulfanylacetic acid
OpenEye OEToolkits 1.5.02-sulfanylethanoic acid

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PDB entries

Showing all 4 items

PDB-1t0q:
Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase

PDB-1t0s:
Structure of the Toluene/o-Xylene Monooxygenase Hydroxylase with 4-bromophenol bound

PDB-3vqz:
Crystal structure of metallo-beta-lactamase, SMB-1, in a complex with mercaptoacetic acid

PDB-6jed:
Crystal structure of IMP-1 metallo-beta-lactamase in a complex with MCR

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