Chemical Components in the PDB

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7PF : Summary

Code

7PF

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C15 H18 O5

Formal charge

0

Molecular weight

278.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2C3C=C(C(O)=O)C4COC(C1(CO1)C34CC2(C)C)=O
SMILES CACTVS 3.385 CC1(C)C[CH]2C=C([CH]3COC(=O)[C]4(CO4)[C]23C1)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 CC1(CC2C=C(C3C2(C1)C4(CO4)C(=O)OC3)C(=O)O)C
Canonical SMILES CACTVS 3.385 CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C

IUPAC InChI

InChI=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

IUPAC InChI key

UUDKOVSZNMZKND-BDAURDKOSA-N
7PF

wwPDB Information

Atom count

38 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-04

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned