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- ChemComp-A3I: (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: A3I
NameName: (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1] ...Name: (4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione

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Chemical information

Composition
Formula: C30H43NO5 / Number of atoms: 79 / Formula weight: 497.666 / Formal charge: 0
Others

7x86

Type: non-polymer / PDB classification: HETAIN / Three letter code: A3I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X86
History
Create componentMar 15, 2022
Initial releaseFeb 8, 2023
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 3.385CC[CH]1C[C]2(C)C=C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45
OpenEye OEToolkits 2.0.7CCC1CC2(C=C(C(CC23C(=C(C(=O)C4(C5CCCC(C5C=CC4CC1O)O)C)C(=O)N3)O)C)C)C

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1C[C@@]2(C)C=C(C)[C@@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@H](C[C@H]1O)C=C[C@@H]5[C@@H](O)CCC[C@@H]45
OpenEye OEToolkits 2.0.7CC[C@@H]1C[C@]2(C=C([C@H](C[C@@]23C(=C(C(=O)[C@]4([C@@H]5CCC[C@@H]([C@H]5C=C[C@H]4C[C@H]1O)O)C)C(=O)N3)O)C)C)C

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InChI

InChI 1.03InChI=1S/C30H43NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,13,17-23,32-33,35H,6-9,12,14-15H2,1-5H3,(H,31,36)/t17-,18+,19-,20-,21+,22-,23+,28+,29+,30+/m0/s1

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InChIKey

InChI 1.03FVMMLTQICWHKRS-MPWKYZDUSA-N

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PDB entries

Showing all 1 items

PDB-7x86:
The crystal structure of PloI4-F124L in complex with endo-4+2 adduct

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