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BioLiP

PDB CCD ID: CUG
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N5 O7 S2
InChI: InChI=1S/C14H17N5O7S2/c1-26-19-8(6-4-28-14(15)16-6)10(21)17-9(13(24)25)11-18-7(12(22)23)5(2-20)3-27-11/h4,9,11,18,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25)/b19-8+/t9-,11-/m1/s1
InChIKey: FGHIYDLJRRPQPG-AMEUCZBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CON=C(c1csc(n1)N)C(=O)NC(C2NC(=C(CS2)CO)C(=O)O)C(=O)O
CACTVS 3.385CO/N=C(/C(=O)N[C@H]([C@@H]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2
OpenEye OEToolkits 2.0.6CO/N=C(\c1csc(n1)N)/C(=O)N[C@H]([C@@H]2NC(=C(CS2)CO)C(=O)O)C(=O)O
CACTVS 3.385CON=C(C(=O)N[CH]([CH]1NC(=C(CO)CS1)C(O)=O)C(O)=O)c2csc(N)n2
ACDLabs 12.01N(C(C(=O)O)C1NC(C(O)=O)=C(CO)CS1)C(\C(=N\OC)c2csc(N)n2)=O
Name:(2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
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)(download the PDF file).
  • 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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