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- ChemComp-KX2: (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,... -

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Basic information

EntryDatabase: PDB chemical components / ID: KX2
NameName: (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

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Chemical information

Composition
Formula: C34H50N4O8 / Number of atoms: 96 / Formula weight: 642.783 / Formal charge: 0
Others

3q5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KX2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q5L
History
Create componentDec 29, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01O=C2C3=C(NCCN1CCCC1)C(=O)C=C2NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C3)C)C
CACTVS 3.370CO[CH]1C[CH](C)CC2=C(NCCN3CCCC3)C(=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O
OpenEye OEToolkits 1.7.0CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN3CCCC3)C)OC)OC(=O)N)C)C)O)OC

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SMILES CANONICAL

CACTVS 3.370CO[C@H]1C[C@H](C)CC2=C(NCCN3CCCC3)C(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(=C/[C@H](C)[C@H]1O)C)C)C2=O
OpenEye OEToolkits 1.7.0C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN3CCCC3)/C)OC)OC(=O)N)\C)C)O)OC

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InChI

InChI 1.03InChI=1S/C34H50N4O8/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)26(39)19-25(31(24)41)37-33(42)21(2)10-9-11-27(44-5)32(46-34(35)43)23(4)18-22(3)30(40)28(17-20)45-6/h9-11,18-20,22,27-28,30,32,36,40H,7-8,12-17H2,1-6H3,(H2,35,43)(H,37,42)/b11-9-,21-10+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1

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InChIKey

InChI 1.03MNMYYWFEPBLDKF-JEVRCCDFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
OpenEye OEToolkits 1.7.0[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(2-pyrrolidin-1-ylethylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

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PDB entries

Showing all 1 items

PDB-3q5l:
Crystal structure of the amino-terminal domain of HSP90 from Leishmania major, LMJF33.0312:M1-K 213 in the presence of 17-AEP-geldanamycin

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