BioLiP

PDB

BioLiP

PDB CCD ID:

WD1

Number of entries in BioLiP:

Chemical formula:

C9 H18 F N O2

InChI:

InChI=1S/C9H18FNO2/c10-8-3-1-2-7(4-8)5-11-6-9(12)13/h7-9,11-13H,1-6H2/t7-,8-/m0/s1

InChIKey:

AGMOOCMFAMSOEN-YUMQZZPRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(O)CNC[CH]1CCC[CH](F)C1
CACTVS 3.385	OC(O)CNC[C@H]1CCC[C@H](F)C1
OpenEye OEToolkits 2.0.7	C1C[C@@H](C[C@H](C1)F)CNCC(O)O
OpenEye OEToolkits 2.0.7	C1CC(CC(C1)F)CNCC(O)O
ACDLabs 12.01	OC(O)CNCC1CC(CCC1)F

Name:

2-({[(1S,3S)-3-fluorocyclohexyl]methyl}amino)ethane-1,1-diol

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).