BioLiP

PDB

BioLiP

PDB CCD ID:

L26

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O4

InChI:

InChI=1S/C18H21N3O4/c1-4-14-16(11(3)22)10(2)20-17(14)18(24)21-12-6-5-7-13(8-12)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24)

InChIKey:

CSXFLOZZMPSMKL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCc1c(c([nH]c1C(=O)Nc2cccc(c2)OCC(=O)N)C)C(=O)C
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(OCC(N)=O)c2
ACDLabs 12.01	c1(cc(ccc1)NC(c2c(c(C(C)=O)c(C)n2)CC)=O)OCC(N)=O

Name:

4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL3786260

ZINC:

ZINC000076516618

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).