BioLiP

PDB

BioLiP

PDB CCD ID:

IWY

Number of entries in BioLiP:

Chemical formula:

C11 H17 N3 O3

InChI:

InChI=1S/C11H17N3O3/c1-4-6-12-10(15)9-8(7-13-14(9)3)11(16)17-5-2/h7H,4-6H2,1-3H3,(H,12,15)

InChIKey:

NSQGAEZJPCGGAC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCNC(=O)c1n(C)ncc1C(=O)OCC
ACDLabs 12.01	Cn1ncc(C(=O)OCC)c1C(=O)NCCC
OpenEye OEToolkits 2.0.7	CCCNC(=O)c1c(cnn1C)C(=O)OCC

Name:

ethyl 1-methyl-5-(propylcarbamoyl)-1H-pyrazole-4-carboxylate

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).