BioLiP

PDB

BioLiP

PDB CCD ID:

MIF

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O6 S

InChI:

InChI=1S/C8H12N2O6S/c9-7-10-6(15)8(17-7)5(14)4(13)3(12)2(1-11)16-8/h2-5,11-14H,1H2,(H2,9,10,15)/t2-,3-,4+,5-,8-/m1/s1

InChIKey:

UADFNVXVJZELQM-UXDJRKLDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1O[C]2(SC(=N)NC2=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	OC[C@H]1O[C@@]2(SC(=N)NC2=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01	O=C2NC(=[N@H])SC21OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.7.6	C([C@@H]1[C@H]([C@@H]([C@H]([C@]2(O1)C(=O)NC(=N)S2)O)O)O)O
OpenEye OEToolkits 1.7.6	C(C1C(C(C(C2(O1)C(=O)NC(=N)S2)O)O)O)O

Name:

(5R,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2-imino-6-oxa-1-thia-3-azaspiro[4.5]decan-4-one

ChEMBL:

CHEMBL3310890

ZINC:

ZINC000098209179

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).