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- ChemComp-E7B: (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,9R)-3,9-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: E7B
NameName: (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl-1-(1-methylethyl)-5- ...Name: (2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid

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Chemical information

Composition
Formula: C41H68O14 / Number of atoms: 123 / Formula weight: 784.97 / Formal charge: 0
Others

3e7b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E7B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3E7B
History
Create componentOct 10, 2008
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / 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(O)\C(=C(/C(=O)O)C(O)CC(=O)OC(C(C)C)C(OC)C(O)CC(=O)C(C)C(O)CCC(C2OC1(OC(C(CC1)C)CCC(C(=O)C)C)CCC2C)C)C
CACTVS 3.341CO[CH]([CH](O)CC(=O)[CH](C)[CH](O)CC[CH](C)[CH]1O[C]2(CC[CH](C)[CH](CC[CH](C)C(C)=O)O2)CC[CH]1C)[CH](OC(=O)C[CH](O)C(C(O)=O)=C(C)C(O)=O)C(C)C
OpenEye OEToolkits 1.5.0CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C(C(C)C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)OC)O)O)C)OC1CCC(C)C(=O)C

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)\C(C(O)=O)=C(/C)C(O)=O)C(C)C
OpenEye OEToolkits 1.5.0C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@@H]([C@@H](C(C)C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C

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InChI

InChI 1.03InChI=1S/C41H68O14/c1-21(2)36(53-34(47)20-31(45)35(40(50)51)27(8)39(48)49)38(52-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(55-37)17-15-23(4)33(54-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3,(H,48,49)(H,50,51)/b35-27-/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38-,41+/m0/s1

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InChIKey

InChI 1.03FLYBGKSOQRCWMB-SPVJCFRKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10R)-10-{(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undec-2-yl}-3,7-dihydroxy-2-methoxy-6-methyl-1-(1-methylethyl)-5-oxoundecyl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
OpenEye OEToolkits 1.5.0(Z)-2-[(1R)-3-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3R,6R,8S,9S)-3,9-dimethyl-2-[(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-8-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxo-tridecan-3-yl]oxy-1-hydroxy-3-oxo-propyl]-3-methyl-but-2-enedioic acid

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PDB entries

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PDB-3e7b:
Crystal Structure of Protein Phosphatase-1 Bound to the natural toxin inhibitor Tautomycin

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