BioLiP

PDB

BioLiP

PDB CCD ID:

MI0

Number of entries in BioLiP:

Chemical formula:

C12 H22 F2 N2 O2

InChI:

InChI=1S/C12H22F2N2O2/c1-16-11(18)12(13,14)10(17)9(15)7-8-5-3-2-4-6-8/h8-10,17H,2-7,15H2,1H3,(H,16,18)/t9-,10+/m0/s1

InChIKey:

ZJXKKRMJDAUFQJ-VHSXEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CNC(=O)C(C(C(CC1CCCCC1)N)O)(F)F
OpenEye OEToolkits 1.7.0	CNC(=O)C([C@@H]([C@H](CC1CCCCC1)N)O)(F)F
ACDLabs 12.01	O=C(NC)C(F)(F)C(O)C(N)CC1CCCCC1
CACTVS 3.370	CNC(=O)C(F)(F)[CH](O)[CH](N)CC1CCCCC1
CACTVS 3.370	CNC(=O)C(F)(F)[C@H](O)[C@@H](N)CC1CCCCC1

Name:

(3R,4S)-4-azanyl-5-cyclohexyl-2,2-difluoro-3-hydroxy-N-methyl-pentanamide

ZINC:

ZINC000034163497

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).