BioLiP

PDB

BioLiP

PDB CCD ID:

KUG

Number of entries in BioLiP:

Chemical formula:

C14 H16 O3

InChI:

InChI=1S/C14H16O3/c15-13(16)9-11-7-4-8-12(11)14(17)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,16)/t11-,12+/m1/s1

InChIKey:

NMNCOSWJMSHIOO-NEPJUHHUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)C2CCCC2CC(=O)O
CACTVS 3.385	OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccccc2
CACTVS 3.385	OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2
ACDLabs 12.01	C2CCC(C(c1ccccc1)=O)C2CC(O)=O
OpenEye OEToolkits 2.0.6	c1ccc(cc1)C(=O)[C@H]2CCC[C@@H]2CC(=O)O

Name:

[(1R,2S)-2-(benzenecarbonyl)cyclopentyl]acetic acid

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).