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BioLiP

PDB CCD ID: 0A4
Number of entries in BioLiP: 0
Chemical formula: C14 H14 N2 O5 S2
InChI: InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKey: PYSTWTYTGVRHPO-NWDGAFQWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCC(=C)C(=N2)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)Cc1sccc1)C2N=C(\C(=C)CS2)C(=O)O
OpenEye OEToolkits 1.5.0C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)Cc2cccs2
OpenEye OEToolkits 1.5.0C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2cccs2
CACTVS 3.341OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCC(=C)C(=N2)C(O)=O
Name:(2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ZINC: ZINC000058632653
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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