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- ChemComp-13N: (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 13N
NameName: (5E,10R)-N-benzyl-13-chloro-14,16-dihydroxy-1,11-dioxo-1,2,3,4,7,8,9,10,11,12-decahydro-2-benzazacyclotetradecine-10-carboxamide

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Chemical information

Composition
Formula: C25H27ClN2O5 / Number of atoms: 60 / Formula weight: 470.945 / Formal charge: 0
Others

2xx5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 13N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XX5
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=CCCC[CH](C(=O)Cc2c1Cl)C(=O)NCc3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)CNC(=O)C2CCCC=CCCNC(=O)c3c(cc(c(c3CC2=O)Cl)O)O

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SMILES CANONICAL

CACTVS 3.352Oc1cc(O)c2C(=O)NCC/C=C/CCC[C@H](C(=O)Cc2c1Cl)C(=O)NCc3ccccc3
OpenEye OEToolkits 1.6.1c1ccc(cc1)CNC(=O)[C@@H]2CCC\C=C\CCNC(=O)c3c(cc(c(c3CC2=O)Cl)O)O

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InChI

InChI 1.03InChI=1S/C25H27ClN2O5/c26-23-18-13-19(29)17(24(32)28-15-16-9-5-4-6-10-16)11-7-2-1-3-8-12-27-25(33)22(18)20(30)14-21(23)31/h1,3-6,9-10,14,17,30-31H,2,7-8,11-13,15H2,(H,27,33)(H,28,32)/b3-1+/t17-/m1/s1

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InChIKey

InChI 1.03POTAVWZRFSZHOW-XKKXFUJGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(6E,11R)-15-chloro-16,18-dihydroxy-2,12-dioxo-N-(phenylmethyl)-3-azabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-11-carboxamide

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PDB entries

Showing all 1 items

PDB-2xx5:
Macrolactone Inhibitor bound to HSP90 N-term

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