BioLiP

PDB

BioLiP

PDB CCD ID:

6LM

Number of entries in BioLiP:

Chemical formula:

C15 H22 O5

InChI:

InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-5,10,19H,6-9H2,1-3H3,(H,17,18)/b5-4+/t10-,13-,14-,15+/m1/s1

InChIKey:

GUHARHDZDIMRCB-UXXKCKHWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](CC(O)=O)\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2
OpenEye OEToolkits 2.0.4	CC(CC(=O)O)C=CC1(C2(CC(=O)CC1(OC2)C)C)O
OpenEye OEToolkits 2.0.4	C[C@@H](CC(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O
CACTVS 3.385	C[CH](CC(O)=O)C=C[C]1(O)[C]2(C)CO[C]1(C)CC(=O)C2
ACDLabs 12.01	C12(COC(C)(C1([C@H]=CC(C)CC(O)=O)O)CC(C2)=O)C

Name:

(3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid

ZINC:

ZINC000584904706

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).