BioLiP

PDB

BioLiP

PDB CCD ID:

M3K

Number of entries in BioLiP:

Chemical formula:

C17 H17 F2 I N2 O4

InChI:

InChI=1S/C17H17F2IN2O4/c18-9-5-14(22-13-2-1-10(20)7-12(13)19)16(17(21)25)15(6-9)26-4-3-11(24)8-23/h1-2,5-7,11,22-24H,3-4,8H2,(H2,21,25)/t11-/m1/s1

InChIKey:

HNTGGMMWHHPHAE-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCCC(CO)O)F
CACTVS 3.385	NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[CH](O)CO
CACTVS 3.385	NC(=O)c1c(Nc2ccc(I)cc2F)cc(F)cc1OCC[C@@H](O)CO
ACDLabs 12.01	Ic1ccc(c(F)c1)Nc2cc(F)cc(OCCC(O)CO)c2C(=O)N
OpenEye OEToolkits 1.9.2	c1cc(c(cc1I)F)Nc2cc(cc(c2C(=O)N)OCC[C@H](CO)O)F

Name:

2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide

ChEMBL:

CHEMBL2376668

ZINC:

ZINC000095920681

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).