BioLiP

PDB

BioLiP

PDB CCD ID:

L4M

Number of entries in BioLiP:

Chemical formula:

C15 H18 O4

InChI:

InChI=1S/C15H18O4/c16-14(17)9-13-3-1-2-12(13)8-10-4-6-11(7-5-10)15(18)19/h4-7,12-13H,1-3,8-9H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1

InChIKey:

MXTHRYIVPLVGFC-STQMWFEESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C1(CCCC1CC(O)=O)Cc2ccc(cc2)C(O)=O
CACTVS 3.385	OC(=O)C[CH]1CCC[CH]1Cc2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@@H]2CCC[C@H]2CC(=O)O)C(=O)O
CACTVS 3.385	OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC2CCCC2CC(=O)O)C(=O)O

Name:

4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic 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).