BioLiP

PDB

BioLiP

PDB CCD ID:

DMC

Number of entries in BioLiP:

Chemical formula:

C14 H19 N O3

InChI:

InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+

InChIKey:

JAEWDFYDSACHDN-CSKARUKUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCN(CC)c1ccc(C=C(C)C(O)=O)c(O)c1
CACTVS 3.341	CCN(CC)c1ccc(/C=C(C)/C(O)=O)c(O)c1
OpenEye OEToolkits 1.5.0	CCN(CC)c1ccc(c(c1)O)\C=C(/C)\C(=O)O
ACDLabs 10.04	O=C(O)/C(=C/c1ccc(cc1O)N(CC)CC)C
OpenEye OEToolkits 1.5.0	CCN(CC)c1ccc(c(c1)O)C=C(C)C(=O)O

Name:

3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID;
PARA-DIETHYLAMINO-O-HYDROXY-ALPHA-METHYL CINNAMIC ACID

DrugBank:

DB07668

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).