ChemComp-V69: (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-...

Basic information

• Entry: Database: PDB chemical components / ID: V69
• Name: Name: (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

BIRD information

• Type: Cyclic peptide / Inhibitor
• Downloads: Molecular definition / Chemical definition

Chemical information

Composition

Formula: C₂₃H₄₃N₃O₅ / Number of atoms: 74 / Formula weight: 441.605 / Formal charge: 0

Others

5tg2

7C2

LEU

GAU

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V69 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TG2 / Subcomponent: 7C2, LEU, GAU

History

Create component	Sep 30, 2016
Initial release	Jan 11, 2017

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

Details

SMILES

• ACDLabs 12.01: CCCCCC1CCCCCNC(CCC(NC(C(NC(O1)=O)CC(C)C)=O)CO)=O
• CACTVS 3.385: CCCCC[CH]1CCCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)O1
• OpenEye OEToolkits 2.0.6: CCCCCC1CCCCCNC(=O)CCC(NC(=O)C(NC(=O)O1)CC(C)C)CO

SMILES CANONICAL

• CACTVS 3.385: CCCCC[C@@H]1CCCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)O1
• OpenEye OEToolkits 2.0.6: CCCCC[C@@H]1CCCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)O1)CC(C)C)CO

InChI

• InChI 1.03: InChI=1S/C23H43N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h17-20,27H,4-16H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19+,20-/m0/s1

InChIKey

• InChI 1.03: RKQBXGIWUUASPA-ZCNNSNEGSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
• OpenEye OEToolkits 2.0.6: (4~{S},7~{S},17~{R})-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

PDB entries

Showing all 1 items

PDB-5tg2:
1.75 A resolution structure of Norovirus 3CL protease in complex with the a n-pentyl substituted macrocyclic inhibitor (17-mer)