BioLiP

PDB

BioLiP

PDB CCD ID:

7DF

Number of entries in BioLiP:

Chemical formula:

C15 H20 O5

InChI:

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:

FLEPJXXPLHDGAH-XKSWNSKZSA-N

SMILES:

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

Name:

Dihydropentalenolactone F;
(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

ZINC:

ZINC000584905366

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).