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- ChemComp-966: [(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 966
NameName: [(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
Synonyms: Bulleyaconitine A

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Chemical information

Composition
Formula: C35H49NO9 / Number of atoms: 94 / Formula weight: 627.765 / Formal charge: 0
Others

7w77

Type: non-polymer / PDB classification: HETAIN / Three letter code: 966 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W77
History
Create componentJan 6, 2022
Initial releaseApr 6, 2022
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 3.385CCN1C[C]2(CC[CH](OC)[C]34[CH]5C[C]6(O)[CH](C[C](OC(C)=O)([CH]([CH](OC)[CH]23)[CH]14)[CH]5[CH]6C(=O)c7ccc(OC)cc7)OC)COC
OpenEye OEToolkits 2.0.7CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6C(=O)c7ccc(cc7)OC)O)OC)OC(=O)C)OC)OC)COC

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SMILES CANONICAL

CACTVS 3.385CCN1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@](OC(C)=O)([C@@H]([C@@H](OC)[C@H]23)[C@@H]14)[C@H]5[C@@H]6C(=O)c7ccc(OC)cc7)OC)COC
OpenEye OEToolkits 2.0.7CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@@H]6C(=O)c7ccc(cc7)OC)O)OC)OC(=O)C)OC)OC)COC

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InChI

InChI 1.03InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26-,27+,29-,30-,31-,32+,33+,34-,35+/m1/s1

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InChIKey

InChI 1.03YRECILNLFWZVRM-RVQAGUQOSA-N

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PDB entries

Showing all 1 items

PDB-7w77:
cryo-EM structure of human NaV1.3/beta1/beta2-bulleyaconitineA

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