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BioLiP

PDB CCD ID: CEW
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N5 O5 S2
InChI: InChI=1S/C14H19N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12,14,17-18H,4,15H2,1-2H3,(H,16,21)(H,22,23)/b19-10+/t7-,12-,14?/m1/s1
InChIKey: FAPGDVXEBFTUCY-VMCWCDDNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO/N=C(/C(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)C(O)=O)C2=CS[C@H](N)N2
ACDLabs 10.04O=CC(NC(=O)\C(=N\OC)C1=CSC(N)N1)C2SCC(=C(N2)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1=C(NC(SC1)C(C=O)NC(=O)C(=NOC)C2=CSC(N2)N)C(=O)O
CACTVS 3.341CON=C(C(=O)N[CH](C=O)[CH]1NC(=C(C)CS1)C(O)=O)C2=CS[CH](N)N2
OpenEye OEToolkits 1.5.0CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)C(=NOC)C2=CSC(N2)N)C(=O)O
Name:(2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-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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