BioLiP

PDB

BioLiP

PDB CCD ID:

A1D98

Number of entries in BioLiP:

Chemical formula:

C13 H13 N O3

InChI:

InChI=1S/C13H13NO3/c1-3-10-4-6-11(7-5-10)14-12(15)8-9-13(16)17-2/h1,4-7H,8-9H2,2H3,(H,14,15)

InChIKey:

HMVIXCAGQZCUNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	COC(=O)CCC(=O)Nc1ccc(cc1)C#C

Name:

methyl 4-[(4-ethynylphenyl)amino]-4-oxidanylidene-butanoate

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).