BioLiP

PDB

BioLiP

PDB CCD ID:

JAA

Number of entries in BioLiP:

Chemical formula:

C12 H18 O3

InChI:

InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1

InChIKey:

ZNJFBWYDHIGLCU-HWKXXFMVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC=CC[CH]1[CH](CCC1=O)CC(O)=O
OpenEye OEToolkits 1.9.2	CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
CACTVS 3.385	CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(O)=O
OpenEye OEToolkits 1.9.2	CCC=CCC1C(CCC1=O)CC(=O)O
ACDLabs 12.01	O=C1C(C(CC(=O)O)CC1)C\C=C/CC

Name:

{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid

ChEMBL:

CHEMBL449572

ZINC:

ZINC000004492883

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).