BioLiP

PDB

BioLiP

PDB CCD ID:

42T

Number of entries in BioLiP:

Chemical formula:

C21 H15 Cl2 F3 N4 O2

InChI:

InChI=1S/C21H15Cl2F3N4O2/c22-16-7-4-8-17(23)18(16)29-20(31)28-15-10-12(9-13(11-15)21(24,25)26)19(30-32)27-14-5-2-1-3-6-14/h1-11,32H,(H,27,30)(H2,28,29,31)

InChIKey:

CPPHCXNOGUJCGB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)N=C(c2cc(cc(c2)NC(=O)Nc3c(cccc3Cl)Cl)C(F)(F)F)NO
OpenEye OEToolkits 1.9.2	c1ccc(cc1)/N=C(\c2cc(cc(c2)NC(=O)Nc3c(cccc3Cl)Cl)C(F)(F)F)/NO
CACTVS 3.385	ONC(=Nc1ccccc1)c2cc(NC(=O)Nc3c(Cl)cccc3Cl)cc(c2)C(F)(F)F
ACDLabs 12.01	Clc3cccc(Cl)c3NC(=O)Nc2cc(C(=N\c1ccccc1)/NO)cc(c2)C(F)(F)F

Name:

3-{[(2,6-dichlorophenyl)carbamoyl]amino}-N-hydroxy-N'-phenyl-5-(trifluoromethyl)benzenecarboximidamide;
CBR-9379

ZINC:

ZINC000135804814

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).