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BioLiP

PDB CCD ID: 2U3
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N6 O10 S2
InChI: InChI=1S/C16H22N6O10S2/c1-16(2,21-32-34(28,29)30)12(5-23)19-14(26)13(9-7-33-15(17)18-9)20-31-6-8-3-10(24)11(25)4-22(8)27/h3-4,7,12,21,23,25,27H,5-6H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29,30)/b20-13-/t12-/m1/s1
InChIKey: QMZQKUCWCIHLQP-IDJNSLICSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(NO[S](O)(=O)=O)[CH](CO)NC(=O)C(=NOCC1=CC(=O)C(=CN1O)O)c2csc(N)n2
OpenEye OEToolkits 1.7.6CC(C)(C(CO)NC(=O)C(=NOCC1=CC(=O)C(=CN1O)O)c2csc(n2)N)NOS(=O)(=O)O
OpenEye OEToolkits 1.7.6CC(C)([C@@H](CO)NC(=O)/C(=N\OCC1=CC(=O)C(=CN1O)O)/c2csc(n2)N)NOS(=O)(=O)O
CACTVS 3.385CC(C)(NO[S](O)(=O)=O)[C@@H](CO)NC(=O)C(=N/OCC1=CC(=O)C(=CN1O)O)\c2csc(N)n2
ACDLabs 12.01O=S(=O)(O)ONC(C)(C)C(NC(=O)C(=N\OCC1=CC(=O)C(O)=CN1O)/c2nc(sc2)N)CO
Name:(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methoxy]imino}-N-{(2S)-1-hydroxy-3-methyl-3-[(sulfooxy)amino]butan-2-yl}ethanamide
ZINC: ZINC000098208285
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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