BioLiP

PDB

BioLiP

PDB CCD ID:

A1L7V

Number of entries in BioLiP:

Chemical formula:

C12 H24 N O7 S2

InChI:

InChI=1S/C12H24NO7S2/c1-22(19)5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)20-12/h7,9-12,14-19H,2-6H2,1H3/b13-8-/t7-,9-,10+,11-,12+/m1/s1

InChIKey:

JVJFEIQKNHAMBL-AHMUMSBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[S@@](CCCC/C(=N/O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
CACTVS 3.385	C[S@](O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O
OpenEye OEToolkits 2.0.7	C[S](CCCCC(=NO)SC1C(C(C(C(O1)CO)O)O)O)O
CACTVS 3.385	C[S](O)CCCCC(S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)=NO

Name:

[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{Z})-5-[methyl(oxidanyl)-$l^{3}-sulfanyl]-~{N}-oxidanyl-pentanimidothioate

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).