BioLiP

PDB

BioLiP

PDB CCD ID:

S7T

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O4

InChI:

InChI=1S/C19H23N3O4/c1-4-15-17(12(3)23)11(2)20-18(15)19(25)21-14-7-5-6-13(10-14)8-9-16(24)22-26/h5-7,10,20,26H,4,8-9H2,1-3H3,(H,21,25)(H,22,24)

InChIKey:

JZECKTZTLWIBPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c([nH]c1C(=O)Nc2cccc(c2)CCC(=O)NO)C)C(=O)C
CACTVS 3.385	CCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(CCC(=O)NO)c2

Name:

4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide;
4-ethanoyl-3-ethyl-5-methyl-~{N}-[3-[3-(oxidanylamino)-3-oxidanylidene-propyl]phenyl]-1~{H}-pyrrole-2-carboxamide

ChEMBL:

CHEMBL5094765

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).