ChemComp-YT5: Moiramide B

Basic information

• Entry: Database: PDB chemical components / ID: YT5
• Name: Name: Moiramide B; Synonyms: (2~{E},4~{E})-~{N}-[(1~{S})-3-[[(2~{S})-3-methyl-1-[(3~{R},4~{S})-4-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-1-oxi

Chemical information

Composition

Formula: C₂₅H₃₁N₃O₅ / Number of atoms: 64 / Formula weight: 453.531 / Formal charge: 0

Others

5kdr

Type: non-polymer / PDB classification: HETAIN / Three letter code: YT5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KDR

History

Create component	Jun 9, 2016
Initial release	Aug 10, 2016
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / Brenda / ChEBI / ChEMBL / NMRShiftDB / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: CC=CC=CC(=O)N[CH](CC(=O)N[CH](C(C)C)C(=O)[CH]1[CH](C)C(=O)NC1=O)c2ccccc2
• OpenEye OEToolkits 2.0.5: CC=CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1C(C(=O)NC1=O)C)c2ccccc2

SMILES CANONICAL

• CACTVS 3.385: C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@H](C)C(=O)NC1=O)c2ccccc2
• OpenEye OEToolkits 2.0.5: C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)c2ccccc2

InChI

• InChI 1.03: InChI=1S/C25H31N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,21-22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/b6-5+,13-8+/t16-,18-,21+,22-/m0/s1

InChIKey

• InChI 1.03: WMLLJSBRSSYYPT-PQUJRENYSA-N

PDB entries

Showing all 1 items

PDB-5kdr:
The crystal structure of carboxyltransferase from Staphylococcus Aureus bound to the antimicrobial agent moiramide B.