BioLiP

PDB

BioLiP

PDB CCD ID:

L1Y

Number of entries in BioLiP:

Chemical formula:

C15 H16 O5

InChI:

InChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m1/s1

InChIKey:

AIBKYDBZFDNIIN-NEPJUHHUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)[C@H]2CCC[C@@H]2CC(=O)O)C(=O)O
CACTVS 3.385	OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccc(cc2)C(O)=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)C2CCCC2CC(=O)O)C(=O)O
ACDLabs 12.01	C1(C(CCC1)CC(=O)O)C(c2ccc(cc2)C(O)=O)=O

Name:

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