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- ChemComp-LSB: (4R,5S)-3-((2R,3S,4S)-2-ethyl-5-((2R,3R)-2-ethyl-3-(2-((2R,3R)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LSB
NameName: (4R,5S)-3-((2R,3S,4S)-2-ethyl-5-((2R,3R)-2-ethyl-3-(2-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)ethyl)oxiran-2-yl)-3-hydroxy-4-methylpentanoyl)-4-methyl-5-phenyloxazolidin-2-one
Synonyms: (4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

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Chemical information

Composition
Formula: C29H43NO6 / Number of atoms: 79 / Formula weight: 501.655 / Formal charge: 0
Others

3rga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LSB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RGA
History
Create componentApr 13, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify nameJan 18, 2024
External linksUniChem / ChemSpider / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C2OC(c1ccccc1)C(N2C(=O)C(CC)C(O)C(C)CC4(OC4CCC3(OC3C)CC)CC)C
CACTVS 3.370CC[CH]([CH](O)[CH](C)C[C]1(CC)O[CH]1CC[C]2(CC)O[CH]2C)C(=O)N3[CH](C)[CH](OC3=O)c4ccccc4
OpenEye OEToolkits 1.7.0CCC(C(C(C)CC1(C(O1)CCC2(C(O2)C)CC)CC)O)C(=O)N3C(C(OC3=O)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.370CC[C@H]([C@@H](O)[C@@H](C)C[C@@]1(CC)O[C@@H]1CC[C@@]2(CC)O[C@@H]2C)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4
OpenEye OEToolkits 1.7.0CC[C@H]([C@H]([C@@H](C)CC1([C@H](O1)CC[C@@]2([C@H](O2)C)CC)CC)O)C(=O)N3[C@@H]([C@@H](OC3=O)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24(31)18(4)17-29(9-3)23(36-29)15-16-28(8-2)20(6)35-28/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1

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InChIKey

InChI 1.03PLMSSXURLNIBST-CWZDORBJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)
OpenEye OEToolkits 1.7.0(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

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PDB entries

Showing all 2 items

PDB-3rga:
Crystal structure of epoxide hydrolase for polyether lasalocid A biosynthesis

PDB-8xu7:
Crystal structure of Lsd18 in complex with a product

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