BioLiP

PDB

BioLiP

PDB CCD ID:

IR7

Number of entries in BioLiP:

Chemical formula:

C19 H25 N3 O5

InChI:

InChI=1S/C19H25N3O5/c23-17(14-1-3-16(4-2-14)27-13-19(25)26)11-22-10-9-21(12-18(22)24)15-5-7-20-8-6-15/h1-4,15,20H,5-13H2,(H,25,26)

InChIKey:

MUAXNFFODHNENM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)CN2CCN(CC2=O)C3CCNCC3)OCC(=O)O
ACDLabs 12.01	O=C(O)COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
CACTVS 3.385	OC(=O)COc1ccc(cc1)C(=O)CN2CCN(CC2=O)C3CCNCC3

Name:

(4-{[2-oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)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).