BioLiP

PDB

BioLiP

PDB CCD ID:

5Y0

Number of entries in BioLiP:

Chemical formula:

C16 H14 F3 I N2 O4

InChI:

InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m0/s1

InChIKey:

SUDAHWBOROXANE-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F
OpenEye OEToolkits 1.9.2	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O
OpenEye OEToolkits 1.9.2	c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@H](CO)O
CACTVS 3.385	OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
CACTVS 3.385	OC[C@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F

Name:

N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide;
N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE

ChEMBL:

CHEMBL507836

ZINC:

ZINC000032919271

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).