Chemical Components in the PDB

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7PT : Summary

Code

7PT

One-letter code

X

Molecule name

pentalenolactone

Synonyms

(2R,4a'S,7'S,7a'R,9a'R)-6',7'-dimethyl-3'-oxo-1',7',7a',9a'-tetrahydro-3'H-spiro[oxirane-2,4'-pentaleno[1,6a-c]pyran]-9 '-carboxylic acid

Systematic names

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

Formula

C15 H16 O5

Formal charge

0

Molecular weight

276.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C4C3(C=C1C)C2(OC2)C(=O)OCC3C(=C4)C(O)=O)C
SMILES CACTVS 3.385 C[CH]1[CH]2C=C([CH]3COC(=O)[C]4(CO4)[C]23C=C1C)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 CC1C2C=C(C3C2(C=C1C)C4(CO4)C(=O)OC3)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O

IUPAC InChI

InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10-,11+,14-,15-/m1/s1

IUPAC InChI key

NUPNVWUYFVEAIT-UJJBCWTCSA-N
7PT

wwPDB Information

Atom count

36 (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

2020-06-17

Status

Released

Obsoleted

Not Assigned