BioLiP

PDB

BioLiP

PDB CCD ID:

R4R

Number of entries in BioLiP:

Chemical formula:

C24 H27 N3 O2

InChI:

InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3

InChIKey:

UKTLOAMGFGATOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C(=O)n1cc(C=O)c2c1cccc2c3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 2.0.7	CC(C)C(=O)n1cc(c2c1cccc2c3ccc(cc3)N4CCN(CC4)C)C=O
ACDLabs 12.01	CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C

Name:

4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form

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).