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- ChemComp-GTD: 1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE -

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Basic information

EntryDatabase: PDB chemical components / ID: GTD
NameName: 1-(S-glutathionyl)-2,4,6-trinitrocyclohexa-2,5-diene
Synonyms: (S)-2-AMINO-5-((R)-1-(CARBOXYMETHYLAMINO)-1-OXO-3-(2,4,6-TRINITROCYCLOHEXA-2,5-DIENYLTHIO)PROPAN-2-YLAMINO)-5-OXOPENTANOIC ACID

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Chemical information

Composition
Formula: C16H20N6O12S / Number of atoms: 55 / Formula weight: 520.428 / Formal charge: 0
Others

4gst

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GTD / Model coordinates PDB-ID: 4GST
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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=[N+]([O-])C1=CC([N+]([O-])=O)C=C([N+]([O-])=O)C1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.341N[CH](CCC(=O)N[CH](CS[CH]1C(=C[CH](C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCC(=O)N[C@@H](CS[C@@H]1C(=C[C@@H](C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7-,8-,9-,14+/m0/s1

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InChIKey

InChI 1.03VQUXYLXGOSJDJJ-OSGJSWLFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04L-gamma-glutamyl-S-(cis-2,4,6-trinitrocyclohexa-2,5-dien-1-yl)-L-cysteinylglycine
OpenEye OEToolkits 1.5.0(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(2,4,6-trinitro-1-cyclohexa-2,5-dienyl)sulfanyl]propan-2-yl]amino]-5-oxo-pentanoic acid

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PDB entries

Showing all 4 items

PDB-1aqx:
GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH MEISENHEIMER COMPLEX

PDB-2f3m:
Structure of human GLUTATHIONE S-TRANSFERASE M1A-1A complexed with 1-(S-(GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXADIENATE ANION

PDB-4gst:
REACTION COORDINATE MOTION IN AN SNAR REACTION CATALYZED BY GLUTATHIONE TRANSFERASE

PDB-5ia9:
The structure of microsomal glutathione transferase 1 in complex with Meisenheimer complex

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