BioLiP

PDB

BioLiP

PDB CCD ID:

V6R

Number of entries in BioLiP:

Chemical formula:

C12 H17 F N2 O

InChI:

InChI=1S/C12H17FN2O/c1-3-11(14)12(16)15(2)8-9-6-4-5-7-10(9)13/h4-7,11H,3,8,14H2,1-2H3/t11-/m0/s1

InChIKey:

XGMLBICNMQKJQY-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(C(=O)N(C)Cc1ccccc1F)N
OpenEye OEToolkits 2.0.7	CC[C@@H](C(=O)N(C)Cc1ccccc1F)N
CACTVS 3.385	CC[CH](N)C(=O)N(C)Cc1ccccc1F
CACTVS 3.385	CC[C@H](N)C(=O)N(C)Cc1ccccc1F
ACDLabs 12.01	Fc1ccccc1CN(C)C(=O)C(N)CC

Name:

(2S)-2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide

ChEMBL:

CHEMBL4917818

ZINC:

ZINC000037507214

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).