BioLiP

PDB

BioLiP

PDB CCD ID:

WCT

Number of entries in BioLiP:

Chemical formula:

C9 H11 F3 N2 O3

InChI:

InChI=1S/C9H11F3N2O3/c1-5-4-6(17-14-5)8(16)13-3-2-7(15)9(10,11)12/h4,7,15H,2-3H2,1H3,(H,13,16)/t7-/m0/s1

InChIKey:

UFYWGEDIOOTKBU-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(on1)C(=O)NCCC(C(F)(F)F)O
OpenEye OEToolkits 2.0.7	Cc1cc(on1)C(=O)NCC[C@@H](C(F)(F)F)O
ACDLabs 12.01	O=C(NCCC(O)C(F)(F)F)c1cc(C)no1
CACTVS 3.385	Cc1cc(on1)C(=O)NCC[CH](O)C(F)(F)F
CACTVS 3.385	Cc1cc(on1)C(=O)NCC[C@H](O)C(F)(F)F

Name:

3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide

ZINC:

ZINC000072288839

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).