BioLiP

PDB

BioLiP

PDB CCD ID:

V4H

Number of entries in BioLiP:

Chemical formula:

C13 H15 N O3

InChI:

InChI=1S/C13H15NO3/c15-9-10-3-5-11(6-4-10)13(17)14-7-1-2-12(16)8-14/h3-6,9,12,16H,1-2,7-8H2/t12-/m1/s1

InChIKey:

PPFSSDOIHGGARW-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=O)C(=O)N2CCCC(C2)O
CACTVS 3.385	O[C@@H]1CCCN(C1)C(=O)c2ccc(C=O)cc2
CACTVS 3.385	O[CH]1CCCN(C1)C(=O)c2ccc(C=O)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=O)C(=O)N2CCC[C@H](C2)O

Name:

4-[(3~{R})-3-oxidanylpiperidin-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).