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- ChemComp-4QS: [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentame... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QS
NameName: [(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-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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Chemical information

Composition
Formula: C30H42N2O9 / Number of atoms: 83 / Formula weight: 574.662 / Formal charge: 0
Others

4as9

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4QS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AS9
History
Create componentApr 30, 2012
Other modificationMay 1, 2012
Other modificationOct 26, 2012
Other modificationNov 9, 2012
Initial releaseApr 3, 2013
Modify descriptorSep 5, 2014
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=C1C(OC)=C2C(=O)C(=C1C)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
CACTVS 3.385CO[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)C
OpenEye OEToolkits 1.9.2CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)C)C)OC)OC(=O)N)C)C)O)OC

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SMILES CANONICAL

CACTVS 3.385CO[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)C
OpenEye OEToolkits 1.9.2C[C@H]1C[C@@H]([C@@H]([C@@H](C=C([C@H]([C@H](/C=C/C=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)C)C)OC)OC(=O)N)C)C)O)OC

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InChI

InChI 1.03InChI=1S/C30H42N2O9/c1-15-12-20-26(35)23(19(5)25(34)28(20)40-8)32-29(36)16(2)10-9-11-21(38-6)27(41-30(31)37)18(4)14-17(3)24(33)22(13-15)39-7/h9-11,14-15,17,21-22,24,27,33H,12-13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9+,16-10?,18-14+/t15-,17-,21+,22+,24-,27-/m1/s1

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InChIKey

InChI 1.03CWRDTPRXLNGSCO-ZFBKRPMSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4Z,6E,8S,9R,10E,12R,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16,21-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
OpenEye OEToolkits 1.9.2[(3R,5S,6R,7R,10R,11S,12E)-5,11,21-trimethoxy-3,7,9,15,19-pentamethyl-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-4as9:
The structure of modified benzoquinone ansamycins bound to yeast N- terminal Hsp90

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