BioLiP

PDB

BioLiP

PDB CCD ID:

UID

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O2

InChI:

InChI=1S/C11H13NO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8H,2,12H2,1H3/b8-5+

InChIKey:

NRPMBSHHBFFYBF-VMPITWQZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)C=Cc1ccc(cc1)N
OpenEye OEToolkits 2.0.7	CCOC(=O)/C=C/c1ccc(cc1)N
CACTVS 3.385	CCOC(=O)C=Cc1ccc(N)cc1
CACTVS 3.385	CCOC(=O)\C=C\c1ccc(N)cc1

Name:

ethyl (E)-3-(4-aminophenyl)prop-2-enoate

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).