BioLiP

PDB

BioLiP

PDB CCD ID:

V4K

Number of entries in BioLiP:

Chemical formula:

C15 H19 N O3

InChI:

InChI=1S/C15H19NO3/c17-10-7-12-5-8-16(9-6-12)15(19)14-3-1-13(11-18)2-4-14/h1-4,11-12,17H,5-10H2

InChIKey:

MIXQWHDMSUKIOP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=O)C(=O)N2CCC(CC2)CCO

Name:

4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde

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).