BioLiP

PDB

BioLiP

PDB CCD ID:

96N

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O2

InChI:

InChI=1S/C21H22N2O2/c1-4-17-19(14(3)24)13(2)23-20(17)21(25)22-12-16-10-7-9-15-8-5-6-11-18(15)16/h5-11,23H,4,12H2,1-3H3,(H,22,25)

InChIKey:

PDRFAPMZSRHWMA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCc1c(c([nH]c1C(=O)NCc2cccc3c2cccc3)C)C(=O)C
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc3ccccc23

Name:

4-ethanoyl-3-ethyl-5-methyl-~{N}-(naphthalen-1-ylmethyl)-1~{H}-pyrrole-2-carboxamide;
XDM4

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).