BioLiP

PDB

BioLiP

PDB CCD ID:

E8C

Number of entries in BioLiP:

Chemical formula:

C14 H19 F2 N3 O3

InChI:

InChI=1S/C14H19F2N3O3/c1-8(2)5-12(13(20)19-22)18-14(21)17-7-9-3-4-10(15)6-11(9)16/h3-4,6,8,12,22H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1

InChIKey:

IJLRZCJOVWWKMB-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO
CACTVS 3.385	CC(C)C[C@@H](NC(=O)NCc1ccc(F)cc1F)C(=O)NO
OpenEye OEToolkits 2.0.6	CC(C)CC(C(=O)NO)NC(=O)NCc1ccc(cc1F)F
OpenEye OEToolkits 2.0.6	CC(C)C[C@H](C(=O)NO)NC(=O)NCc1ccc(cc1F)F

Name:

(2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide

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).