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- ChemComp-GPS: L-gamma-glutamyl-S-[(9S,10S)-10-hydroxy-9,10-dihydrophenanthren-9... -

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Basic information

EntryDatabase: PDB chemical components / ID: GPS
NameName: L-gamma-glutamyl-S-[(9S,10S)-10-hydroxy-9,10-dihydrophenanthren-9-yl]-L-cysteinylglycine

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Chemical information

Composition
Formula: C24H27N3O7S / Number of atoms: 62 / Formula weight: 501.552 / Formal charge: 0
Others

2gst

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GPS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2GST
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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 12.01O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc2)C3O
CACTVS 3.370N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1[C@@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc2c(c1)-c3ccccc3[C@@H]([C@H]2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21-,22-/m0/s1

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InChIKey

InChI 1.03JNNIZILNBMPOAC-GPHNJDIKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01L-gamma-glutamyl-S-[(9S,10S)-10-hydroxy-9,10-dihydrophenanthren-9-yl]-L-cysteinylglycine
OpenEye OEToolkits 1.7.0(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[[(9S,10S)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 6 items

PDB-1b4p:
CRYSTAL STRUCTURES OF CLASS MU CHIMERIC GST ISOENZYMES M1-2 AND M2-1

PDB-2gst:
STRUCTURE OF THE XENOBIOTIC SUBSTRATE BINDING SITE OF A GLUTATHIONE S-TRANSFERASE AS REVEALED BY X-RAY CRYSTALLOGRAPHIC ANALYSIS OF PRODUCT COMPLEXES WITH THE DIASTEREOMERS OF 9-(S-GLUTATHIONYL)-10-HYDROXY-9, 10-DIHYDROPHENANTHRENE

PDB-6gsu:
FIRST-SPHERE AND SECOND-SPHERE ELECTROSTATIC EFFECTS IN THE ACTIVE SITE OF A CLASS MU GLUTATHIONE TRANSFERASE

PDB-6gsv:
FIRST-SPHERE AND SECOND-SPHERE ELECTROSTATIC EFFECTS IN THE ACTIVE SITE OF A CLASS MU GLUTATHIONE TRANSFERASE

PDB-6gsw:
FIRST-SPHERE AND SECOND-SPHERE ELECTROSTATIC EFFECTS IN THE ACTIVE SITE OF A CLASS MU GLUTATHIONE TRANSFERASE

PDB-6gsx:
FIRST-SPHERE AND SECOND-SPHERE ELECTROSTATIC EFFECTS IN THE ACTIVE SITE OF A CLASS MU GLUTATHIONE TRANSFERASE

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