ChemComp-GAZ: L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]...

Basic information

• Entry: Database: PDB chemical components / ID: GAZ
• Name: Name: L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine

Chemical information

Composition

Formula: C₂₀H₂₇N₃O₉S / Number of atoms: 60 / Formula weight: 485.508 / Formal charge: 0

Others

4yav

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GAZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YAV

History

Create component	Feb 27, 2015
Other modification	Mar 9, 2015
Initial release	Mar 9, 2016
Other modification	Mar 18, 2016

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: NC(C(O)=O)CCC(=O)NC(C(=O)NCC(O)=O)C\S=C\C(c1cc(OC)c(OC)cc1)=O
• CACTVS 3.385: COc1ccc(cc1OC)C(=O)C=[SH]C[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
• OpenEye OEToolkits 1.7.6: COc1ccc(cc1OC)C(=O)C=SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

SMILES CANONICAL

• CACTVS 3.385: COc1ccc(cc1OC)C(=O)/C=[SH]/C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
• OpenEye OEToolkits 1.7.6: COc1ccc(cc1OC)C(=O)/C=S/C[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

• InChI 1.03: InChI=1S/C20H27N3O9S/c1-31-15-5-3-11(7-16(15)32-2)14(24)10-33-9-13(19(28)22-8-18(26)27)23-17(25)6-4-12(21)20(29)30/h3,5,7,10,12-13,33H,4,6,8-9,21H2,1-2H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/t12-,13-/m0/s1

InChIKey

• InChI 1.03: RZTBZJFXQSGYRQ-STQMWFEESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: L-gamma-glutamyl-3-{(E)-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-lambda~4~-sulfanyl}-L-alanylglycine
• OpenEye OEToolkits 1.7.6: (2S)-2-azanyl-5-[[(2R)-3-[(E)-[2-(3,4-dimethoxyphenyl)-2-oxidanylidene-ethylidene]-$l^{4}-sulfanyl]-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

PDB entries

Showing all 1 items

PDB-4yav:
Crystal structure of LigG in complex with B-glutathionyl-acetoveratrone (GS-AV) from Sphingobium sp. strain SYK-6