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- ChemComp-C3R: Carolacton -

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Basic information

EntryDatabase: PDB chemical components / ID: C3R
NameName: Carolacton

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Chemical information

Composition
Formula: C25H40O8 / Number of atoms: 73 / Formula weight: 468.58 / Formal charge: 0
Others

5o22

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C3R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5O22
History
Create componentMay 19, 2017
Other modificationJul 22, 2017
Initial releaseFeb 28, 2018
Other modificationSep 5, 2019
External linksUniChem / ChemSpider / ChEBI / ChEMBL / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CO[CH](CC(O)=O)[CH](C)C(=O)[CH](C)C=C(C)[CH]1OC(=O)[CH](O)[CH](O)C=C[CH](C)CCC[CH]1C
OpenEye OEToolkits 2.0.6CC1CCCC(C(OC(=O)C(C(C=C1)O)O)C(=CC(C)C(=O)C(C)C(CC(=O)O)OC)C)C

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SMILES CANONICAL

CACTVS 3.385CO[C@H](CC(O)=O)[C@@H](C)C(=O)[C@H](C)\C=C(C)\[C@H]1OC(=O)[C@H](O)[C@H](O)/C=C/[C@H](C)CCC[C@@H]1C
OpenEye OEToolkits 2.0.6C[C@@H]\1CCC[C@@H]([C@H](OC(=O)[C@@H]([C@@H](/C=C1)O)O)/C(=C/[C@@H](C)C(=O)[C@H](C)[C@@H](CC(=O)O)OC)/C)C

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InChI

InChI 1.03InChI=1S/C25H40O8/c1-14-8-7-9-15(2)24(33-25(31)23(30)19(26)11-10-14)17(4)12-16(3)22(29)18(5)20(32-6)13-21(27)28/h10-12,14-16,18-20,23-24,26,30H,7-9,13H2,1-6H3,(H,27,28)/b11-10+,17-12+/t14-,15+,16-,18-,19-,20-,23-,24+/m1/s1

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InChIKey

InChI 1.03WCKOGWVWLFJJJX-ZCXGUVEESA-N

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PDB entries

Showing all 1 items

PDB-5o22:
E. coli FolD in complex with carolacton

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