BioLiP

PDB

BioLiP

PDB CCD ID:

1Y9

Number of entries in BioLiP:

Chemical formula:

C12 H18 O3

InChI:

InChI=1S/C12H18O3/c1-9(2)3-4-12(8-14)6-10(7-13)5-11(12)15/h3,6,8,11,13,15H,4-5,7H2,1-2H3/t11-,12-/m0/s1

InChIKey:

WFKBKCXWCUVGHP-RYUDHWBXSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=CC1(C=C(CC1O)CO)C\C=C(/C)C
CACTVS 3.385	CC(C)=CC[C]1(C=O)C=C(CO)C[CH]1O
OpenEye OEToolkits 1.7.6	CC(=CC[C@]1(C=C(C[C@@H]1O)CO)C=O)C
OpenEye OEToolkits 1.7.6	CC(=CCC1(C=C(CC1O)CO)C=O)C
CACTVS 3.385	CC(C)=CC[C@@]1(C=O)C=C(CO)C[C@@H]1O

Name:

vibralactone, bound form;
(1R,5S)-5-hydroxy-3-(hydroxymethyl)-1-(3-methylbut-2-en-1-yl)cyclopent-2-ene-1-carbaldehyde

ZINC:

ZINC000095920993

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).