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- ChemComp-813: (1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 813
NameName: (1~{S},3~{R},11~{R},13~{S},14~{Z},18~{E})-1,8,14,17,17-pentamethyl-5,13-bis(oxidanyl)-2-oxatricyclo[9.9.0.0^{3,9}]icosa-4,7,9,14,18-pentaen-6-one

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Chemical information

Composition
Formula: C24H32O4 / Number of atoms: 60 / Formula weight: 384.508 / Formal charge: 0
Others

7x2s

Type: non-polymer / PDB classification: HETAIN / Three letter code: 813 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7X2S
History
Create componentMar 2, 2022
Initial releaseApr 5, 2023
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 3.385CC1=CCC(C)(C)C=CC[C]2(C)OC3=C(C[CH]2C[CH]1O)C(=CC(=O)C(=C3)O)C
OpenEye OEToolkits 2.0.7CC1=CCC(C=CCC2(C(CC1O)CC3=C(O2)C=C(C(=O)C=C3C)O)C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC/1=C/CC(C)(C)\C=C\C[C@]2(C)OC3=C(C[C@H]2C[C@@H]/1O)C(=CC(=O)C(=C3)O)C
OpenEye OEToolkits 2.0.7C/C/1=C/CC(/C=C/C[C@]2([C@H](C[C@@H]1O)CC3=C(O2)C=C(C(=O)C=C3C)O)C)(C)C

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InChI

InChI 1.03InChI=1S/C24H32O4/c1-15-7-10-23(3,4)8-6-9-24(5)17(13-19(15)25)12-18-16(2)11-20(26)21(27)14-22(18)28-24/h6-8,11,14,17,19,25H,9-10,12-13H2,1-5H3,(H,26,27)/b8-6+,15-7-/t17-,19-,24-/m0/s1

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InChIKey

InChI 1.03REJAHZFROGUZPE-OVLCLZAISA-N

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PDB entries

Showing all 1 items

PDB-7x2s:
Crystal Structure of hetero-Diels-Alderase PycR1 in complex with Neosetophomone B and tropolone o-quinone methide

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