BioLiP

PDB

BioLiP

PDB CCD ID:

E0D

Number of entries in BioLiP:

Chemical formula:

C18 H20 N2 O4

InChI:

InChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1

InChIKey:

ZYTILVPFRSHVDL-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)c1cn(CC(=O)N2CCC[CH](C2)C(O)=O)c3ccccc13
OpenEye OEToolkits 2.0.6	CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCCC(C3)C(=O)O
CACTVS 3.385	CC(=O)c1cn(CC(=O)N2CCC[C@@H](C2)C(O)=O)c3ccccc13
OpenEye OEToolkits 2.0.6	CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCC[C@@H](C3)C(=O)O

Name:

(3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid

ChEMBL:

CHEMBL4161161

ZINC:

ZINC000036365331

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).