ChemComp-6B8: (2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(meth...

Basic information

• Entry: Database: PDB chemical components / ID: 6B8
• Name: Name: (2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Chemical information

Composition

Formula: C₁₁H₁₇NO₄S / Number of atoms: 34 / Formula weight: 259.322 / Formal charge: 0

Others

5e1i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6B8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E1I

History

Create component	Mar 1, 2016
Modify model coordinates code	Apr 27, 2016
Modify value order	Apr 27, 2016
Initial release	Oct 12, 2016

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

Details

SMILES

• ACDLabs 12.01: OC(C=1C(C(C(C(C(O)C)C=O)N=1)C)SC)=O
• CACTVS 3.385: CS[CH]1[CH](C)[CH](N=C1C(O)=O)[CH](C=O)[CH](C)O
• OpenEye OEToolkits 2.0.4: CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC

SMILES CANONICAL

• CACTVS 3.385: CS[C@@H]1[C@H](C)[C@@H](N=C1C(O)=O)[C@H](C=O)[C@@H](C)O
• OpenEye OEToolkits 2.0.4: C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC

InChI

• InChI 1.03: InChI=1S/C11H17NO4S/c1-5-8(7(4-13)6(2)14)12-9(11(15)16)10(5)17-3/h4-8,10,14H,1-3H3,(H,15,16)/t5-,6-,7-,8-,10-/m1/s1

InChIKey

• InChI 1.03: ASUOZXIKIDLJND-VRRGKTLJSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
• OpenEye OEToolkits 2.0.4: (2~{S},3~{R},4~{R})-3-methyl-4-methylsulfanyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

PDB entries

Showing all 1 items

PDB-5e1i:
Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T210