BioLiP

PDB

BioLiP

PDB CCD ID:

C93

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O5

InChI:

InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)

InChIKey:

WHCKCCDPUOWOSW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(c(c(c1)N2CCC(CC2)O)C(=O)O)C(=O)O
ACDLabs 12.01	O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O
CACTVS 3.385	OC1CCN(CC1)c2cccc(C(O)=O)c2C(O)=O

Name:

3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid;
3-(4-hydroxypiperidine-1-yl) phthalic acid

ChEMBL:

CHEMBL2420945

ZINC:

ZINC000096911041

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).