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- ChemComp-81E: (1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 81E
NameName: (1R,3S,5E,7S,11R,13E,15E,17E,19E,21R,23S,24R,25S)-11,24-dimethyl-1,3,7,21,25-pentakis(oxidanyl)-10,27-dioxabicyclo[21.3.1]heptacosa-5,13,15,17,19-pentaen-9-one

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Chemical information

Composition
Formula: C27H40O8 / Number of atoms: 75 / Formula weight: 492.602 / Formal charge: 0
Others

7vo5

Type: non-polymer / PDB classification: HETAIN / Three letter code: 81E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VO5
History
Create componentNov 10, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / PubChem / 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 3.385C[CH]1CC=CC=CC=CC=C[CH](O)C[CH]2O[C](O)(C[CH](O)CC=C[CH](O)CC(=O)O1)C[CH](O)[CH]2C
OpenEye OEToolkits 2.0.7CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC=CC(CC(=O)O1)O)O)O)O)C)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1C\C=C\C=C\C=C\C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1)C[C@H](O)[C@H]2C
OpenEye OEToolkits 2.0.7C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C/C=C/[C@H](CC(=O)O1)O)O)O)O)C)O

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InChI

InChI 1.03InChI=1S/C27H40O8/c1-19-11-8-6-4-3-5-7-9-12-21(28)15-25-20(2)24(31)18-27(33,35-25)17-23(30)14-10-13-22(29)16-26(32)34-19/h3-10,12-13,19-25,28-31,33H,11,14-18H2,1-2H3/b4-3+,7-5+,8-6+,12-9+,13-10+/t19-,20-,21+,22-,23+,24+,25+,27-/m1/s1

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InChIKey

InChI 1.03HPNUEFYWFLZIDL-RYQDMBGZSA-N

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PDB entries

Showing all 1 items

PDB-7vo5:
Pimaricin type I PKS thioesterase domain (holo Pim TE)

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