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- ChemComp-814: [(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 814
NameName: [(3R,5S,6R,7R,11S,12Z,14E)-5,11,21-trimethoxy-3,7,9,15-tetramethyl-6-oxidanyl-16,20,22-tris(oxidanylidene)-19-phenyl-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

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Chemical information

Composition
Formula: C35H44N2O9 / Number of atoms: 90 / Formula weight: 636.732 / Formal charge: 0
Others

4asg

Type: non-polymer / PDB classification: HETAIN / Three letter code: 814 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ASG
History
Create componentMay 1, 2012
Other modificationOct 25, 2012
Initial releaseApr 3, 2013
Modify descriptorSep 5, 2014
Other modificationSep 12, 2015
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

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)c3ccccc3
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)c3ccccc3)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)c3ccccc3
OpenEye OEToolkits 1.7.6C[C@H]1C[C@@H]([C@@H]([C@@H](C=C(C([C@H](/C=C\C=C(\C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccccc3)/C)OC)OC(=O)N)C)C)O)OC

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InChI

InChI 1.03InChI=1S/C35H44N2O9/c1-19-16-24-30(39)28(27(31(40)33(24)45-7)23-13-9-8-10-14-23)37-34(41)20(2)12-11-15-25(43-5)32(46-35(36)42)22(4)18-21(3)29(38)26(17-19)44-6/h8-15,18-19,21,25-26,29,32,38H,16-17H2,1-7H3,(H2,36,42)(H,37,41)/b15-11-,20-12+,22-18+/t19-,21-,25+,26+,29-,32-/m1/s1

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InChIKey

InChI 1.03PYMOVVPUXVGPNQ-BRFDUPECSA-N

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PDB entries

Showing all 1 items

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

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