BioLiP

PDB

BioLiP

PDB CCD ID:

17S

Number of entries in BioLiP:

Chemical formula:

C15 H21 N3 O6 S

InChI:

InChI=1S/C15H21N3O6S/c1-23-9-4-2-8(3-5-9)6-16-18-15(25)17-14-13(22)12(21)11(20)10(7-19)24-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,25)/b16-6+/t10-,11-,12+,13-,14-/m1/s1

InChIKey:

GYJJQSIJOBTFIF-VSZQLFBDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	COc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370	COc1ccc(cc1)/C=N/NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
CACTVS 3.370	COc1ccc(cc1)C=NNC(=S)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
ACDLabs 12.01	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2
OpenEye OEToolkits 1.7.0	COc1ccc(cc1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O

Name:

N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine;
4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone

ZINC:

ZINC000058633545

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).