BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6J

Number of entries in BioLiP:

Chemical formula:

C18 H16 F4 N4 O3

InChI:

InChI=1S/C18H16F4N4O3/c19-10-9-8(6-23-15(9)13(22)12(21)11(10)20)16(27)25-26-17(28)14(24-18(26)29)7-4-2-1-3-5-7/h6-7,14,23H,1-5H2,(H,24,29)(H,25,27)/t14-/m1/s1

InChIKey:

PPXDFGIAKBMPEQ-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1c(F)c(F)c2c([nH]cc2C(=O)NN3C(=O)N[C@H](C4CCCCC4)C3=O)c1F
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)c(c(c(c2F)F)F)F)C(=O)NN3C(=O)[C@H](NC3=O)C4CCCCC4
OpenEye OEToolkits 2.0.7	c1c(c2c([nH]1)c(c(c(c2F)F)F)F)C(=O)NN3C(=O)C(NC3=O)C4CCCCC4
CACTVS 3.385	Fc1c(F)c(F)c2c([nH]cc2C(=O)NN3C(=O)N[CH](C4CCCCC4)C3=O)c1F

Name:

~{N}-[(4~{R})-4-cyclohexyl-2,5-bis(oxidanylidene)imidazolidin-1-yl]-4,5,6,7-tetrakis(fluoranyl)-1~{H}-indole-3-carboxamide

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).