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- ChemComp-BC6: (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: BC6
NameName: (4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate

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Chemical information

Composition
Formula: C28H42N2O6 / Number of atoms: 78 / Formula weight: 502.643 / Formal charge: 0
Others

2vw5

Type: non-polymer / Three letter code: BC6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VW5
History
Create componentJun 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(OC2C(=CC(C)C(O)C(OC)CC(C)Cc1cc(cc(O)c1)NC(=O)C(=CCCC2C)C)C)N
CACTVS 3.341CO[CH]1C[CH](C)Cc2cc(O)cc(NC(=O)C(=CCC[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)c2
OpenEye OEToolkits 1.5.0CC1CCC=C(C(=O)Nc2cc(cc(c2)O)CC(CC(C(C(C=C(C1OC(=O)N)C)C)O)OC)C)C

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SMILES CANONICAL

CACTVS 3.341CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\CC[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)C)c2
OpenEye OEToolkits 1.5.0C[C@H]1CC\C=C(\C(=O)Nc2cc(cc(c2)O)C[C@H](C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]1OC(=O)N)/C)C)O)OC)C)/C

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InChI

InChI 1.03InChI=1S/C28H42N2O6/c1-16-10-21-13-22(15-23(31)14-21)30-27(33)18(3)9-7-8-17(2)26(36-28(29)34)20(5)12-19(4)25(32)24(11-16)35-6/h9,12-17,19,24-26,31-32H,7-8,10-11H2,1-6H3,(H2,29,34)(H,30,33)/b18-9+,20-12+/t16-,17+,19+,24+,25-,26-/m1/s1

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InChIKey

InChI 1.03RMHMHRXSAMJROO-HZZPTFRUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate
OpenEye OEToolkits 1.5.0[(4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate

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PDB entries

Showing all 1 items

PDB-2vw5:
Structure Of The Hsp90 Inhibitor 7-O-carbamoylpremacbecin Bound To The N- Terminus Of Yeast Hsp90

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