BioLiP

PDB

BioLiP

PDB CCD ID:

1WZ

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O3

InChI:

InChI=1S/C19H21NO3/c1-12-7-14(8-13(2)18(12)21)5-6-15-9-16(19(22)23)11-17(10-15)20(3)4/h5-11,21H,1-4H3,(H,22,23)/b6-5+

InChIKey:

BYKHVGHURSEPRX-AATRIKPKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc(cc(c1O)C)C=Cc2cc(cc(c2)N(C)C)C(=O)O
CACTVS 3.385	CN(C)c1cc(C=Cc2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
OpenEye OEToolkits 1.7.6	Cc1cc(cc(c1O)C)/C=C/c2cc(cc(c2)N(C)C)C(=O)O
CACTVS 3.385	CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
ACDLabs 12.01	O=C(O)c1cc(cc(N(C)C)c1)\C=C\c2cc(c(O)c(c2)C)C

Name:

3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid;
(E)-3-(dimethylamino)-5-(4-hydroxy-3,5-dimethylstyryl)benzoic acid

ZINC:

ZINC000095921081

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).