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BioLiP

PDB CCD ID: MKY
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/N=C\1/N(c2ccc(cc2S1)O)CC(=O)OCC
ACDLabs 12.01O=C(OCC)CN1c2ccc(O)cc2S\C1=N/C(=[N@H])N
CACTVS 3.370CCOC(=O)CN1C(Sc2cc(O)ccc12)=NC(N)=N
OpenEye OEToolkits 1.7.0CCOC(=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, Peter L 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).

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