BioLiP

PDB

BioLiP

PDB CCD ID:

TJQ

Number of entries in BioLiP:

Chemical formula:

C20 H24 N2 O5

InChI:

InChI=1S/C20H24N2O5/c1-5-22(10-14-7-8-15-16(9-14)27-11-26-15)19(23)18-12(3)17(13(4)21-18)20(24)25-6-2/h7-9,21H,5-6,10-11H2,1-4H3

InChIKey:

MTVMTCROAUSHKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N(CC)Cc2ccc3OCOc3c2
OpenEye OEToolkits 2.0.7	CCN(Cc1ccc2c(c1)OCO2)C(=O)c3c(c(c([nH]3)C)C(=O)OCC)C

Name:

ethyl 5-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]-2,4-dimethyl-1~{H}-pyrrole-3-carboxylate

ZINC:

ZINC000008982702

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).