BioLiP

PDB

BioLiP

PDB CCD ID:

L5A

Number of entries in BioLiP:

Chemical formula:

C16 H20 O4

InChI:

InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1

InChIKey:

QKXFMUHRVZWRPO-KBPBESRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)C[C@@H]1CCC[C@H]1Cc2ccc(CC(O)=O)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1C[C@@H]2CCC[C@H]2CC(=O)O)CC(=O)O
ACDLabs 12.01	C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
CACTVS 3.385	OC(=O)C[CH]1CCC[CH]1Cc2ccc(CC(O)=O)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1CC2CCCC2CC(=O)O)CC(=O)O

Name:

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