ChemComp-7DF: Dihydropentalenolactone F

Basic information

• Entry: Database: PDB chemical components / ID: 7DF
• Name: Name: Dihydropentalenolactone F; Synonyms: (2R,4a'R,7a'R,9'R,9a'S)-6',6'-dimethyl-3'-oxooctahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9'-carboxylic

Chemical information

Composition

Formula: C₁₅H₂₀O₅ / Number of atoms: 40 / Formula weight: 280.316 / Formal charge: 0

Others

5l1q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7DF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L1Q

History

Create component	Aug 4, 2016
Initial release	Sep 14, 2016
Modify synonyms	Jun 5, 2020

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Details

SMILES

• ACDLabs 12.01: C1C4C3(CC1(C)C)C2(OC2)C(=O)OCC3C(C(O)=O)C4
• CACTVS 3.385: CC1(C)C[CH]2C[CH]([CH]3COC(=O)[C]4(CO4)[C]23C1)C(O)=O
• OpenEye OEToolkits 2.0.5: CC1(CC2CC(C3C2(C1)C4(CO4)C(=O)OC3)C(=O)O)C

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C15H20O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h8-10H,3-7H2,1-2H3,(H,16,17)/t8-,9-,10+,14-,15-/m1/s1

InChIKey

• InChI 1.03: FLEPJXXPLHDGAH-XKSWNSKZSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 1 items

PDB-5l1q:
X-ray Structure of Cytochrome P450 PntM with Dihydropentalenolactone F