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- ChemComp-1YK: territrem B -

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Basic information

EntryDatabase: PDB chemical components / ID: 1YK
NameName: territrem B
Synonyms: (4aR,6aR,12aS,12bS)-4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-9-(3,4,5-trimethoxyphenyl)-4a,6,6a,12,12a,12b-hexahydro-4H,

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Chemical information

Composition
Formula: C29H34O9 / Number of atoms: 72 / Formula weight: 526.575 / Formal charge: 0
Others

4m0f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1YK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4M0F
History
Create componentAug 5, 2013
Initial releaseOct 16, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C4OC(c1cc(OC)c(OC)c(OC)c1)=CC=5OC3(C(O)(C2(C(=O)C=CC(C2(O)CC3)(C)C)C)CC4=5)C
CACTVS 3.385COc1cc(cc(OC)c1OC)C2=CC3=C(C[C]4(O)[C](C)(CC[C]5(O)C(C)(C)C=CC(=O)[C]45C)O3)C(=O)O2
OpenEye OEToolkits 1.7.6CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC)O)C)O)C)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)C2=CC3=C(C[C@@]4(O)[C@@](C)(CC[C@@]5(O)C(C)(C)C=CC(=O)[C@]45C)O3)C(=O)O2
OpenEye OEToolkits 1.7.6C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC)O)(C(=O)C=CC3(C)C)C)O

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InChI

InChI 1.03InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1

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InChIKey

InChI 1.03PBXNNDFKPQPJBB-VJLHXPKFSA-N

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PDB entries

Showing all 1 items

PDB-4m0f:
Structure of human acetylcholinesterase in complex with territrem B

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