BioLiP

PDB

BioLiP

PDB CCD ID:

DQD

Number of entries in BioLiP:

Chemical formula:

C24 H28 F3 N3 O3

InChI:

InChI=1S/C24H28F3N3O3/c1-2-10-29-11-8-20(9-12-29)30(15-17-6-7-21-22(13-17)33-16-32-21)23(31)28-19-5-3-4-18(14-19)24(25,26)27/h3-7,13-14,20H,2,8-12,15-16H2,1H3,(H,28,31)

InChIKey:

PLBHVOJLFQGHAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCN1CCC(CC1)N(Cc2ccc3c(c2)OCO3)C(=O)Nc4cccc(c4)C(F)(F)F
CACTVS 3.385	CCCN1CCC(CC1)N(Cc2ccc3OCOc3c2)C(=O)Nc4cccc(c4)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)CCC)Cc3ccc4c(c3)OCO4

Name:

N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea

ChEMBL:

CHEMBL4104419

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).