BioLiP

PDB

BioLiP

PDB CCD ID:

4SZ

Number of entries in BioLiP:

Chemical formula:

C19 H19 F3 N2 O4

InChI:

InChI=1S/C19H19F3N2O4/c1-19(2,3)28-18(26)23-16(17(25)24-27)11-6-4-10(5-7-11)12-8-13(20)15(22)14(21)9-12/h4-9,16,27H,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1

InChIKey:

UMEUTLPAUYVXPR-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
OpenEye OEToolkits 1.9.2	CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
CACTVS 3.385	CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
ACDLabs 12.01	CC(OC(NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)=O)(C)C

Name:

tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate

ZINC:

ZINC000584905040

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).