BioLiP

PDB

BioLiP

PDB CCD ID:

L67

Number of entries in BioLiP:

Chemical formula:

C16 H18 O5

InChI:

InChI=1S/C16H18O5/c17-14(18)8-10-4-6-11(7-5-10)16(21)13-3-1-2-12(13)9-15(19)20/h4-7,12-13H,1-3,8-9H2,(H,17,18)(H,19,20)

InChIKey:

MDWWEFDMQKFGKX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccc(CC(O)=O)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC(=O)O)C(=O)C2CCCC2CC(=O)O
CACTVS 3.385	OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(CC(O)=O)cc2
ACDLabs 12.01	C2C(C(c1ccc(cc1)CC(=O)O)=O)C(CC2)CC(=O)O

Name:

{(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]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).