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- ChemComp-HVV: (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: HVV
NameName: (4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one
Synonyms: cerulenin, bound form
Commentantifungal, antibiotic*YM

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Chemical information

Composition
Formula: C12H19NO3 / Number of atoms: 35 / Formula weight: 225.284 / Formal charge: 0
Others

6e6t

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HVV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E6T
History
Create componentJul 26, 2018
Modify synonymsJul 26, 2018
Initial releaseJul 31, 2019
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01C\C=C\CC=[C@H]CCC1(NC(=O)CC1O)O
CACTVS 3.385CC=CCC=CCC[C]1(O)NC(=O)C[CH]1O
OpenEye OEToolkits 2.0.6CC=CCC=CCCC1(C(CC(=O)N1)O)O

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SMILES CANONICAL

CACTVS 3.385C\C=C\C\C=C\CC[C@]1(O)NC(=O)C[C@@H]1O
OpenEye OEToolkits 2.0.6C/C=C/C/C=C/CC[C@]1([C@H](CC(=O)N1)O)O

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InChI

InChI 1.03InChI=1S/C12H19NO3/c1-2-3-4-5-6-7-8-12(16)10(14)9-11(15)13-12/h2-3,5-6,10,14,16H,4,7-9H2,1H3,(H,13,15)/b3-2+,6-5+/t10-,12+/m0/s1

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InChIKey

InChI 1.03VIMHNMLESUAQPL-JFDNTZKISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,5R)-4,5-dihydroxy-5-[(3E,6E)-octa-3,6-dien-1-yl]pyrrolidin-2-one
OpenEye OEToolkits 2.0.6(4~{S},5~{R})-5-[(3~{E},6~{E})-octa-3,6-dienyl]-4,5-bis(oxidanyl)pyrrolidin-2-one

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PDB entries

Showing all 1 items

PDB-6e6t:
Dieckmann cyclase, NcmC, bound to cerulenin

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