BioLiP

PDB

BioLiP

PDB CCD ID:

V1X

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl2 F3 N3 O4

InChI:

InChI=1S/C17H14Cl2F3N3O4/c18-8-5-12(19)10(3-4-26)13(6-8)24-16(28)25-14-7-9(29-17(20,21)22)1-2-11(14)15(23)27/h1-2,5-7,26H,3-4H2,(H2,23,27)(H2,24,25,28)

InChIKey:

ZBQIFPAPLDHKHL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1OC(F)(F)F)NC(=O)Nc2cc(cc(c2CCO)Cl)Cl)C(=O)N
CACTVS 3.385	NC(=O)c1ccc(OC(F)(F)F)cc1NC(=O)Nc2cc(Cl)cc(Cl)c2CCO

Name:

2-[[3,5-bis(chloranyl)-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethyloxy)benzamide;
2-[[3,5-dichloro-2-(2-hydroxyethyl)phenyl]carbamoylamino]-4-(trifluoromethoxy)benzamide

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).