BioLiP

PDB

BioLiP

PDB CCD ID:

8I4

Number of entries in BioLiP:

Chemical formula:

C7 H12 O7

InChI:

InChI=1S/C7H12O7/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-6,8-12H,(H,13,14)/t1-,2-,3?,4+,5+,6-/m1/s1

InChIKey:

FMRFYBAGJDOHAJ-ZREPEFIBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	[C@H]1([C@@H](C([C@H]([C@@H](C1C(=O)O)O)O)O)O)O
CACTVS 3.385	O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 2.0.7	C1(C(C(C(C(C1O)O)O)O)O)C(=O)O
CACTVS 3.385	O[CH]1[CH](O)[CH](O)[CH]([CH](O)[CH]1O)C(O)=O

Name:

(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid;
(2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-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).