BioLiP

PDB

BioLiP

PDB CCD ID:

7PT

Number of entries in BioLiP:

Chemical formula:

C15 H16 O5

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

InChIKey:

NUPNVWUYFVEAIT-UJJBCWTCSA-N

SMILES:

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

Name:

pentalenolactone;
(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

ZINC:

ZINC000005663359

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).