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- ChemComp-0HG: N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteiny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0HG
NameName: N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine
Synonyms: S-(p-bromobenzyl)-glutathione

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Chemical information

Composition
Formula: C17H23BrN3O6S / Number of atoms: 51 / Formula weight: 477.35 / Formal charge: 1
Others

1aqv

GGL

PBB

GLY

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0HG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1AQV / Model coordinates details: not provided / Subcomponent: GGL, PBB, GLY
History
Create componentSep 14, 2008
Modify subcomponent listFeb 15, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01Brc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+]
CACTVS 3.370[NH3+][CH](CCC(=O)N[CH](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)[NH3+])Br

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SMILES CANONICAL

CACTVS 3.370[NH3+][C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1cc(ccc1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])Br

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InChI

InChI 1.03InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1

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InChIKey

InChI 1.03HMNYAPVDRLKBJH-STQMWFEESA-O

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine
OpenEye OEToolkits 1.7.0[(2S)-5-[[(2R)-3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-1-hydroxy-1,5-dioxo-pentan-2-yl]azanium

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PDB entries

Showing all 2 items

PDB-1aqv:
GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH P-BROMOBENZYLGLUTATHIONE

PDB-3frc:
Tetramerization and Cooperativity in Plasmodium falciparum glutathione transferase are mediated by the atypic loop 113-118

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