BioLiP

PDB

BioLiP

PDB CCD ID:

18A

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O2

InChI:

InChI=1S/C19H21NO2/c1-4-18(21)20-17-9-7-15(8-10-17)5-6-16-11-13(2)19(22)14(3)12-16/h5-12,22H,4H2,1-3H3,(H,20,21)/b6-5+

InChIKey:

XOQSZRKSZAGMSA-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCC(=O)Nc1ccc(cc1)C=Cc2cc(c(c(c2)C)O)C
OpenEye OEToolkits 1.7.6	CCC(=O)Nc1ccc(cc1)/C=C/c2cc(c(c(c2)C)O)C
ACDLabs 12.01	O=C(Nc1ccc(cc1)\C=C\c2cc(c(O)c(c2)C)C)CC
CACTVS 3.370	CCC(=O)Nc1ccc(cc1)C=Cc2cc(C)c(O)c(C)c2
CACTVS 3.370	CCC(=O)Nc1ccc(cc1)/C=C/c2cc(C)c(O)c(C)c2

Name:

N-{4-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}propanamide;
(E)-N-(4-(4-hydroxy-3,5-dimethylstyryl)phenyl)propionamide, bound form

ZINC:

ZINC000095921178

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).