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- ChemComp-13C: (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13C
NameName: (5E)-13-chloro-14,16-dihydroxy-3,4,7,8,9,10-hexahydro-2-benzazacyclotetradecine-1,11(2H,12H)-dione

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Chemical information

Composition
Formula: C17H20ClNO4 / Number of atoms: 43 / Formula weight: 337.798 / Formal charge: 0
Others

2xx2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XX2
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 3.352Oc1cc(O)c2C(=O)NCCC=CCCCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.6.1c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCNC2=O)O

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SMILES CANONICAL

CACTVS 3.352Oc1cc(O)c2C(=O)NCC/C=C/CCCCC(=O)Cc2c1Cl
OpenEye OEToolkits 1.6.1c1c(c2c(c(c1O)Cl)CC(=O)CCCCC=CCCNC2=O)O

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InChI

InChI 1.03InChI=1S/C17H20ClNO4/c18-16-12-9-11(20)7-5-3-1-2-4-6-8-19-17(23)15(12)13(21)10-14(16)22/h2,4,10,21-22H,1,3,5-9H2,(H,19,23)/b4-2+

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InChIKey

InChI 1.03VRMUAANRIKUQHN-DUXPYHPUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.115-chloro-16,18-dihydroxy-3-azabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione

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PDB entries

Showing all 1 items

PDB-2xx2:
Macrolactone Inhibitor bound to HSP90 N-term

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