BioLiP

PDB

BioLiP

PDB CCD ID:

8RI

Number of entries in BioLiP:

Chemical formula:

C24 H26 N2 O2

InChI:

InChI=1S/C24H26N2O2/c1-26(2)21(16-18-10-13-22(27)14-11-18)17-25-24(28)15-12-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,21,27H,16-17H2,1-2H3,(H,25,28)/b15-12+/t21-/m0/s1

InChIKey:

QWQSTUJMJIXJJS-NKSQBSFPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(Cc1ccc(cc1)O)CNC(=O)C=Cc2cccc3c2cccc3
ACDLabs 12.01	Oc1ccc(CC(CNC(=O)/C=C/c2cccc3ccccc32)N(C)C)cc1
CACTVS 3.385	CN(C)[CH](CNC(=O)C=Cc1cccc2ccccc12)Cc3ccc(O)cc3
OpenEye OEToolkits 2.0.7	CN(C)[C@@H](Cc1ccc(cc1)O)CNC(=O)/C=C/c2cccc3c2cccc3
CACTVS 3.385	CN(C)[C@H](CNC(=O)\C=C\c1cccc2ccccc12)Cc3ccc(O)cc3

Name:

(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide

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).