BioLiP

PDB

BioLiP

PDB CCD ID:

A1CK1

Number of entries in BioLiP:

Chemical formula:

C18 H19 N O

InChI:

InChI=1S/C18H19NO/c1-14(12-13-20)15-4-6-16(7-5-15)17-8-10-18(11-9-17)19(2)3/h4-13H,1-3H3/b14-12+

InChIKey:

YOIKKFCMZQGGQZ-WYMLVPIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C/C(=C\C=O)/c1ccc(cc1)c2ccc(cc2)N(C)C
ACDLabs 14.52	CN(C)c1ccc(cc1)c1ccc(cc1)C(\C)=C\C=O
OpenEye OEToolkits 3.1.0.0	CC(=CC=O)c1ccc(cc1)c2ccc(cc2)N(C)C
CACTVS 3.385	CN(C)c1ccc(cc1)c2ccc(cc2)\C(C)=C\C=O
CACTVS 3.385	CN(C)c1ccc(cc1)c2ccc(cc2)C(C)=CC=O

Name:

(2E)-3-[4'-(dimethylamino)[1,1'-biphenyl]-4-yl]but-2-enal

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).