ChemComp-3V5: (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-diox...

Basic information

• Entry: Database: PDB chemical components / ID: 3V5
• Name: Name: (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline; Synonyms: olivanic acid analog, open from

Chemical information

Composition

Formula: C₁₁H₁₉N₃O₄S / Number of atoms: 38 / Formula weight: 289.351 / Formal charge: 0

Others

4qtf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3V5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QTF

History

Create component	Nov 5, 2014
Initial release	Jul 29, 2015
Modify synonyms	Mar 13, 2021

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

Details

SMILES

• ACDLabs 12.01: O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C
• CACTVS 3.385: CC(=O)[CH](C=O)[CH]1C[CH](SCNCN)[CH](N1)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(=O)C(C=O)C1CC(C(N1)C(=O)O)SCNCN

SMILES CANONICAL

• CACTVS 3.385: CC(=O)[C@H](C=O)[C@@H]1C[C@H](SCNCN)[C@H](N1)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(=O)[C@H](C=O)[C@@H]1C[C@@H]([C@H](N1)C(=O)O)SCNCN

InChI

• InChI 1.03: InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1

InChIKey

• InChI 1.03: SKDDBJCIWUNJNL-XKNYDFJKSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline
• OpenEye OEToolkits 1.7.6: (2R,3S,5S)-3-[(aminomethylamino)methylsulfanyl]-5-[(2S)-1,3-bis(oxidanylidene)butan-2-yl]pyrrolidine-2-carboxylic acid

PDB entries

Showing all 1 items

PDB-4qtf:
Structure and specificity of L-D-Transpeptidase from Mycobacterium tuberculosis and antibiotic resistance: Calcium binding promotes dimer formation