BioLiP

PDB

BioLiP

PDB CCD ID:

XDM

Number of entries in BioLiP:

Chemical formula:

C17 H19 Cl N2 O2

InChI:

InChI=1S/C17H19ClN2O2/c1-4-14-15(11(3)21)10(2)20-16(14)17(22)19-9-12-6-5-7-13(18)8-12/h5-8,20H,4,9H2,1-3H3,(H,19,22)

InChIKey:

KHTPXNJKROZWBI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1c(c([nH]c1C(=O)NCc2cccc(c2)Cl)C)C(=O)C
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc(Cl)c2

Name:

~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide;
XDM1

ZINC:

ZINC000048209517

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).