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- ChemComp-GF5: (2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: GF5
NameName: (2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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Chemical information

Composition
Formula: C12H20FN3O8S2 / Number of atoms: 46 / Formula weight: 417.431 / Formal charge: 0
Others

5x79

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GF5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5X79
History
Create componentAug 1, 2017
Initial releaseSep 13, 2017
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

CACTVS 3.385N[CH](CCC(=O)N[CH](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(CC(=O)NC(CSCCS(=O)(=O)F)C(=O)NCC(=O)O)C(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCC(=O)N[C@@H](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C(CC(=O)N[C@@H](CSCCS(=O)(=O)F)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

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InChIKey

InChI 1.03ICNGQPVIPUWGEA-YUMQZZPRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-azanyl-5-[[(2~{R})-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

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PDB entries

Showing all 1 items

PDB-5x79:
Human GST Pi conjugated with novel inhibitor, GS-ESF

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