BioLiP

PDB

BioLiP

PDB CCD ID:

AGE

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O3

InChI:

InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+

InChIKey:

UFQOXIMRSMFQRI-BQYQJAHWSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(c1cc(\C=C\C(=O)NO)n(c1)C)Cc2ccccc2
CACTVS 3.341 OpenEye OEToolkits 1.5.0	Cn1cc(cc1\C=C\C(=O)NO)C(=O)Cc2ccccc2
CACTVS 3.341 OpenEye OEToolkits 1.5.0	Cn1cc(cc1C=CC(=O)NO)C(=O)Cc2ccccc2

Name:

(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide;
APHA Compound 8;
3-(1-Methyl-4-phenylacetyl-1H-2-pyrrolyl)-N-hydroxypropenamide

ChEMBL:

CHEMBL12760

DrugBank:

DB07350

ZINC:

ZINC000013493184

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).