BioLiP

PDB

BioLiP

PDB CCD ID:

K94

Number of entries in BioLiP:

Chemical formula:

C7 H13 F2 N O2

InChI:

InChI=1S/C7H13F2NO2/c1-7(2,6(8)9)3-4(10)5(11)12/h4,6H,3,10H2,1-2H3,(H,11,12)/t4-/m0/s1

InChIKey:

HRFIMCJTDKEPPV-BYPYZUCNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)(CC(C(=O)O)N)C(F)F
OpenEye OEToolkits 2.0.6	CC(C)(C[C@@H](C(=O)O)N)C(F)F
CACTVS 3.385	CC(C)(C[C@H](N)C(O)=O)C(F)F
ACDLabs 12.01	O=C(O)C(N)CC(C)(C)C(F)F
CACTVS 3.385	CC(C)(C[CH](N)C(O)=O)C(F)F

Name:

4-(difluoromethyl)-L-leucine

ChEMBL:

CHEMBL4650303

ZINC:

ZINC000585143195

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).