BioLiP

PDB

BioLiP

PDB CCD ID:

H9J

Number of entries in BioLiP:

Chemical formula:

C9 H14 F3 N O6

InChI:

InChI=1S/C9H14F3NO6/c10-9(11,12)8(19)13-3-6(17)4(15)2(1-14)5(16)7(3)18/h2-7,14-18H,1H2,(H,13,19)/t2-,3-,4-,5-,6-,7-/m1/s1

InChIKey:

RPAYCNWWSJECNN-ZGGPPPIHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C(C1C(C(C(C(C1O)O)NC(=O)C(F)(F)F)O)O)O
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](NC(=O)C(F)(F)F)[CH](O)[CH]1O
ACDLabs 12.01	C1(C(C(C(C(C1NC(C(F)(F)F)=O)O)O)CO)O)O
OpenEye OEToolkits 2.0.6	C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)NC(=O)C(F)(F)F)O)O)O

Name:

2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide

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).