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- ChemComp-13I: (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13I
NameName: (E)-ethyl 13-chloro-14,16-dihydroxy-1,11-dioxo-1,2,3,4,7,8,9,10,11,12-decahydrobenzo[C][1]azacyclotetradecine-10-carboxylate

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Chemical information

Composition
Formula: C20H26ClNO6 / Number of atoms: 54 / Formula weight: 411.877 / Formal charge: 0
Others

2xx4

Type: non-polymer / PDB classification: HETAIN / Three letter code: 13I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XX4
History
Create componentNov 8, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 3.352CCO[CH](O)[CH]1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
OpenEye OEToolkits 1.6.1CCOC(C1CCCC=CCCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O

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SMILES CANONICAL

CACTVS 3.352CCO[C@@H](O)[C@H]1CCC/C=C/CCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
OpenEye OEToolkits 1.6.1CCO[C@H]([C@H]1CCC\C=C\CCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O

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InChI

InChI 1.03InChI=1S/C20H26ClNO6/c1-2-28-20(27)12-8-6-4-3-5-7-9-22-19(26)17-13(10-14(12)23)18(21)16(25)11-15(17)24/h3,5,11-12,20,24-25,27H,2,4,6-10H2,1H3,(H,22,26)/b5-3+/t12-,20+/m0/s1

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InChIKey

InChI 1.03YLRTXPICDJPGMD-CVRKFZKPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(4R,8E)-18-chloro-4-[(R)-ethoxy-hydroxy-methyl]-15,17-dihydroxy-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-3,13-dione

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PDB entries

Showing all 1 items

PDB-2xx4:
Macrolactone Inhibitor bound to HSP90 N-term

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