BioLiP

PDB

BioLiP

PDB CCD ID:

MKY

Number of entries in BioLiP:

Chemical formula:

C12 H14 N4 O3 S

InChI:

InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12-

InChIKey:

QHEKEKSMRXTAKP-QINSGFPZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	[H]/N=C(\N)/N=C\1/N(c2ccc(cc2S1)O)CC(=O)OCC
ACDLabs 12.01	O=C(OCC)CN1c2ccc(O)cc2S\C1=N/C(=[N@H])N
CACTVS 3.370	CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=N
OpenEye OEToolkits 1.7.0	CCOC(=O)CN1c2ccc(cc2SC1=NC(=N)N)O

Name:

ethyl [(2Z)-2-(carbamimidoylimino)-6-hydroxy-1,3-benzothiazol-3(2H)-yl]acetate

ZINC:

ZINC000103549934

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).