BioLiP

PDB

BioLiP

PDB CCD ID:

9ZF

Number of entries in BioLiP:

Chemical formula:

C17 H19 F3 N2 O

InChI:

InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)/t8-,9+,10-,11+,16-

InChIKey:

FRRHMLGKNPFRKT-QBQNSPBZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F
ACDLabs 12.01	C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4CC(C2)CC3C4

Name:

1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea

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).