BioLiP

PDB

BioLiP

PDB CCD ID:

A1IT5

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O6 S

InChI:

InChI=1S/C19H23N3O6S/c1-12-17(23)19(25)18(24)16(28-12)11-20-29(26,27)15-9-7-14(8-10-15)22-21-13-5-3-2-4-6-13/h2-10,12,16-20,23-25H,11H2,1H3/b22-21-/t12-,16+,17+,18+,19+/m0/s1

InChIKey:

FZXKDZRYIBYABH-GHJLDVCKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CNS(=O)(=O)c2ccc(cc2)/N=N\c3ccccc3)O)O)O
CACTVS 3.385	C[C@@H]1O[C@H](CN[S](=O)(=O)c2ccc(cc2)N=Nc3ccccc3)[C@@H](O)[C@H](O)[C@@H]1O
CACTVS 3.385	C[CH]1O[CH](CN[S](=O)(=O)c2ccc(cc2)N=Nc3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7	CC1C(C(C(C(O1)CNS(=O)(=O)c2ccc(cc2)N=Nc3ccccc3)O)O)O

Name:

~{N}-[[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]methyl]-4-[(~{Z})-phenyldiazenyl]benzenesulfonamide

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).