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- ChemComp-7PF: pentalenolactone F -

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Basic information

EntryDatabase: PDB chemical components / ID: 7PF
NameName: pentalenolactone F
Synonyms: (2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid

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Chemical information

Composition
Formula: C15H18O5 / Number of atoms: 38 / Formula weight: 278.3 / Formal charge: 0
Others

5l1o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7PF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L1O
History
Create componentAug 4, 2016
Initial releaseSep 14, 2016
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / Brenda / ChEBI / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / 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 12.01C2C3C=C(C(O)=O)C4COC(C1(CO1)C34CC2(C)C)=O
CACTVS 3.385CC1(C)C[CH]2C=C([CH]3COC(=O)[C]4(CO4)[C]23C1)C(O)=O
OpenEye OEToolkits 2.0.5CC1(CC2C=C(C3C2(C1)C4(CO4)C(=O)OC3)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C(O)=O
OpenEye OEToolkits 2.0.5CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/t8-,10+,14-,15-/m1/s1

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InChIKey

InChI 1.03UUDKOVSZNMZKND-BDAURDKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4a'R,7a'S,9a'R)-6',6'-dimethyl-3'-oxo-1',5',6',7',7a',9a'-hexahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic acid
OpenEye OEToolkits 2.0.5(1~{R},4~{a}~{R},6~{a}~{S},9~{a}~{R})-8,8-dimethyl-2-oxidanylidene-spiro[4~{a},6~{a},7,9-tetrahydro-4~{H}-pentaleno[1,6~{a}-c]pyran-1,2'-oxirane]-5-carboxylic acid

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PDB entries

Showing all 6 items

PDB-5l1o:
X-ray Structure of Cytochrome P450 PntM with Pentalenolactone F

PDB-5l1s:
X-ray Structure of F232L mutant of Cytochrome P450 PntM with pentalenolactone F

PDB-5l1t:
X-ray Structure of M77S mutant of Cytochrome P450 PntM with pentalenolactone F

PDB-5l1u:
X-ray Structure of M81A mutant of Cytochrome P450 PntM with pentalenolactone F

PDB-5l1v:
X-ray Structure of M81C mutant of Cytochrome P450 PntM with pentalenolactone F

PDB-5l1w:
X-ray Structure of 2-Mercaptoethanol modified M81C mutant of Cytochrome P450 PntM with pentalenolactone F

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