BioLiP

PDB

BioLiP

PDB CCD ID:

KSJ

Number of entries in BioLiP:

Chemical formula:

C14 H16 O4

InChI:

InChI=1S/C14H16O4/c15-12-7-2-1-5-11(12)14(18)10-6-3-4-9(10)8-13(16)17/h1-2,5,7,9-10,15H,3-4,6,8H2,(H,16,17)/t9-,10+/m0/s1

InChIKey:

LULBZYDRYZGRST-VHSXEESVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2O
ACDLabs 12.01	C1(CCCC1CC(O)=O)C(c2ccccc2O)=O
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)[C@@H]2CCC[C@H]2CC(=O)O)O
CACTVS 3.385	OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2O
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)C(=O)C2CCCC2CC(=O)O)O

Name:

[(1S,2R)-2-(2-hydroxybenzene-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).