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- ChemComp-62U: (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 62U
NameName: (8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate

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Chemical information

Composition
Formula: C33H42N2O10 / Number of atoms: 87 / Formula weight: 626.694 / Formal charge: 0
Others

4asf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 62U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ASF
History
Create componentMay 1, 2012
Initial releaseApr 3, 2013
External linksUniChem / ChemSpider / 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(OC)C(=O)C(c1occc1)=C2NC(=O)\C(=C)CCCC(OC)C(OC(=O)N)\C(=C)C\C(=C)C(O)C(OC)CC(C)C3
CACTVS 3.370CO[CH]1C[CH](C)CC2=C(OC)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)c3occc3
OpenEye OEToolkits 1.7.6CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccco3)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(OC)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)c3occc3
OpenEye OEToolkits 1.7.6C[C@H]1C[C@@H]([C@@H](C(C=C([C@H]([C@H](C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccco3)C)OC)OC(=O)N)C)C)O)OC

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InChI

InChI 1.03InChI=1S/C33H42N2O10/c1-17-14-21-28(37)26(25(22-12-9-13-44-22)29(38)31(21)43-7)35-32(39)18(2)10-8-11-23(41-5)30(45-33(34)40)20(4)16-19(3)27(36)24(15-17)42-6/h9,12-13,17,23-24,27,30,36H,2-4,8,10-11,14-16H2,1,5-7H3,(H2,34,40)(H,35,39)/t17-,23+,24+,27-,30-/m1/s1

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InChIKey

InChI 1.03XMEICFYRKVBCNU-HRCSNGDCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8S,9R,13R,14S,16R)-21-(furan-2-yl)-13-hydroxy-8,14,19-trimethoxy-16-methyl-4,10,12-trimethylidene-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),18-dien-9-yl carbamate
OpenEye OEToolkits 1.7.6[(3R,5S,6R,10R,11S)-19-(furan-2-yl)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

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PDB entries

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PDB-4asf:
The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90

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