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- ChemComp-GBP: S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: GBP
NameName: S-(N-hydroxy-N-bromophenylcarbamoyl)glutathione

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Chemical information

Composition
Formula: C17H23BrN4O8S / Number of atoms: 54 / Formula weight: 523.356 / Formal charge: 0
Others

1qh5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GBP / Model coordinates PDB-ID: 1QH5
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04Brc1ccc(N(O)C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH](O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1N(C(O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)Br

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@H](O)N(O)c1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1N(C(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Br

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InChI

InChI 1.03InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12-,17-/m0/s1

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InChIKey

InChI 1.03OGZMPQOWGQBWAV-PRXAMGSTSA-N

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SYSTEMATIC NAME

ACDLabs 10.04L-gamma-glutamyl-S-[(S)-[(4-bromophenyl)(hydroxy)amino](hydroxy)methyl]-L-cysteinylglycine
OpenEye OEToolkits 1.5.0(2S)-2-amino-5-[[(2R)-3-[[(4-bromophenyl)-hydroxy-amino]-hydroxy-methyl]sulfanyl-1-(carboxymethylamino)-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1qh5:
HUMAN GLYOXALASE II WITH S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE

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