BioLiP

PDB

BioLiP

PDB CCD ID:

FHM

Number of entries in BioLiP:

Chemical formula:

C17 H14 F4 N2 O5

InChI:

InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1

InChIKey:

KJMFOTCDISOHDX-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
CACTVS 3.341	C[C](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
CACTVS 3.341	C[C@](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	C[C@](COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
ACDLabs 10.04	FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(F)cc2)C

Name:

S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

ChEMBL:

CHEMBL124718

DrugBank:

DB07769

ZINC:

ZINC000003991694

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).