ChemComp-6B7: (2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)s...

Basic information

• Entry: Database: PDB chemical components / ID: 6B7
• Name: Name: (2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

Chemical information

Composition

Formula: C₁₅H₂₃NO₆S / Number of atoms: 46 / Formula weight: 345.411 / Formal charge: 0

Others

5dzj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6B7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DZJ

History

Create component	Mar 1, 2016
Other modification	May 23, 2016
Other modification	Jun 2, 2016
Initial release	Oct 5, 2016

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

Details

SMILES

• CACTVS 3.385: CCCOC(=O)CS[CH]1[CH](C)C(=N[CH]1C(O)=O)[CH](C=O)[CH](C)O
• OpenEye OEToolkits 2.0.5: CCCOC(=O)CSC1C(C(=NC1C(=O)O)C(C=O)C(C)O)C

SMILES CANONICAL

• CACTVS 3.385: CCCOC(=O)CS[C@@H]1[C@H](C)C(=N[C@@H]1C(O)=O)[C@H](C=O)[C@@H](C)O
• OpenEye OEToolkits 2.0.5: CCCOC(=O)CS[C@@H]1[C@@H](C(=N[C@@H]1C(=O)O)[C@H](C=O)[C@@H](C)O)C

InChI

• InChI 1.03: InChI=1S/C15H23NO6S/c1-4-5-22-11(19)7-23-14-8(2)12(10(6-17)9(3)18)16-13(14)15(20)21/h6,8-10,13-14,18H,4-5,7H2,1-3H3,(H,20,21)/t8-,9-,10-,13+,14-/m1/s1

InChIKey

• InChI 1.03: ZOZKWSICEOZYLE-FDACTJFASA-N

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.5: (2~{R},3~{R},4~{R})-4-methyl-3-(2-oxidanylidene-2-propoxy-ethyl)sulfanyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

PDB entries

Showing all 2 items

PDB-5dzj:
Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T206 in conformation A

PDB-5dzp:
Crystal structure of Mycobacterium tuberculosis L,D-transpeptidase 2 with carbapenem drug T206 in conformation B