BioLiP

PDB

BioLiP

PDB CCD ID:

OV3

Number of entries in BioLiP:

Chemical formula:

C11 H16 F3 N O7

InChI:

InChI=1S/C11H16F3NO7/c12-11(13,14)10(21)15-1-2-22-8-6(9(19)20)4(16)3-5(17)7(8)18/h4-8,16-18H,1-3H2,(H,15,21)(H,19,20)/t4-,5-,6-,7+,8+/m0/s1

InChIKey:

LCSQNEOJAYNASK-QYYLWSOASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OCCNC(=O)C(F)(F)F)C(=O)O)O
CACTVS 3.385	O[CH]1C[CH](O)[CH]([CH](OCCNC(=O)C(F)(F)F)[CH]1O)C(O)=O
CACTVS 3.385	O[C@H]1C[C@H](O)[C@@H]([C@@H](OCCNC(=O)C(F)(F)F)[C@@H]1O)C(O)=O
OpenEye OEToolkits 3.1.0.0	C1C(C(C(C(C1O)O)OCCNC(=O)C(F)(F)F)C(=O)O)O

Name:

(1~{S},2~{R},3~{R},4~{S},6~{S})-3,4,6-tris(oxidanyl)-2-[2-[2,2,2-tris(fluoranyl)ethanoylamino]ethoxy]cyclohexane-1-carboxylic acid

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).