ChemComp-3GE: (2S)-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-2-[[2-(hydroxymethyl)...

Basic information

• Entry: Database: PDB chemical components / ID: 3GE
• Name: Name: (2S)-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-2-[[2-(hydroxymethyl)-3-oxidanyl-propyl]amino]-3-methyl-butanoic acid

Chemical information

Composition

Formula: C₉H₁₈NO₆S / Number of atoms: 35 / Formula weight: 268.307 / Formal charge: 0

Others

4r3b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3GE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4R3B

History

Create component	Aug 15, 2014
Initial release	Jan 21, 2015

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Details

SMILES

• CACTVS 3.385: CC(C)([CH](NCC(CO)CO)C(O)=O)[S](=O)=O
• OpenEye OEToolkits 1.7.6: CC(C)(C(C(=O)O)NCC(CO)CO)[S](=O)=O

SMILES CANONICAL

• CACTVS 3.385: CC(C)([C@@H](NCC(CO)CO)C(O)=O)[S](=O)=O
• OpenEye OEToolkits 1.7.6: CC(C)([C@H](C(=O)O)NCC(CO)CO)[S](=O)=O

InChI

• InChI 1.03: InChI=1S/C9H19NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h6-7,10-12,17H,3-5H2,1-2H3,(H,13,14)/t7-/m0/s1

InChIKey

• InChI 1.03: DNKMWLLNEKWQGX-ZETCQYMHSA-N

PDB entries

Showing all 1 items

PDB-4r3b:
Crystal structure of SHV-1 b-lactamase in complex with 6b-(hydroxymethyl)penicillanic acid sulfone PSR-283A