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- ChemComp-YT5: Moiramide B -

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Basic information

EntryDatabase: PDB chemical components / ID: YT5
NameName: 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

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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 componentJun 9, 2016
Initial releaseAug 10, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC=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 2.0.5CC=CC=CC(=O)NC(CC(=O)NC(C(C)C)C(=O)C1C(C(=O)NC1=O)C)c2ccccc2

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SMILES CANONICAL

CACTVS 3.385C/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 2.0.5C/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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WMLLJSBRSSYYPT-PQUJRENYSA-N

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PDB entries

Showing all 1 items

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

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