BioLiP

PDB

BioLiP

PDB CCD ID:

F1Z

Number of entries in BioLiP:

Chemical formula:

C15 H19 N3 O3

InChI:

InChI=1S/C15H19N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h1,5-8H,4,9-11,16H2,2H3,(H,17,20)

InChIKey:

XRVDTFOBXOWARD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N
CACTVS 3.385	CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1

Name:

ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate

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).