BioLiP

PDB

BioLiP

PDB CCD ID:

UE0

Number of entries in BioLiP:

Chemical formula:

C15 H19 N O3

InChI:

InChI=1S/C15H19NO3/c1-11-4-6-13(7-5-11)15(14(18)19)8-3-9-16(10-15)12(2)17/h4-7H,3,8-10H2,1-2H3,(H,18,19)/t15-/m1/s1

InChIKey:

FZGIXDHLUQHJKF-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCC[C@](C1)(C(O)=O)c2ccc(C)cc2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)[C@]2(CCCN(C2)C(=O)C)C(=O)O
CACTVS 3.385	CC(=O)N1CCC[C](C1)(C(O)=O)c2ccc(C)cc2
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)C2(CCCN(C2)C(=O)C)C(=O)O

Name:

(3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic 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).