BioLiP

PDB

BioLiP

PDB CCD ID:

VH9

Number of entries in BioLiP:

Chemical formula:

C11 H16 F N O

InChI:

InChI=1S/C11H16FNO/c1-8(2)13-7-11(14)9-3-5-10(12)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3/t11-/m0/s1

InChIKey:

ICFWAKHBPUVWHZ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)NCC(c1ccc(cc1)F)O
OpenEye OEToolkits 2.0.7	CC(C)NC[C@@H](c1ccc(cc1)F)O
CACTVS 3.385	CC(C)NC[C@H](O)c1ccc(F)cc1
ACDLabs 12.01	OC(CNC(C)C)c1ccc(F)cc1
CACTVS 3.385	CC(C)NC[CH](O)c1ccc(F)cc1

Name:

(1R)-1-(4-fluorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol

ZINC:

ZINC000012359726

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).