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BioLiP

PDB CCD ID: 63V
Number of entries in BioLiP: 1
Chemical formula: C14 H14 N2 O4 S2
InChI: InChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13+/m1/s1
InChIKey: FYGLCWWPHIWVKN-MFKMUULPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2
OpenEye OEToolkits 2.0.4C=C1CS[C@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2
CACTVS 3.385OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2sccc2)C=O
CACTVS 3.385OC(=O)C1=N[C@@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O
ACDLabs 12.01O=C(C\1=NC(SCC/1=C)C(C=O)NC(=O)Cc2sccc2)O
Name:(2S)-5-methylidene-2-{(1R)-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000034932135
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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