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BioLiP

PDB CCD ID: LD0
Number of entries in BioLiP: 3
Chemical formula: C14 H19 N5 O5 S3
InChI: InChI=1S/C14H19N5O5S3/c1-24-19-10(8-5-27-14(15)17-8)11(21)16-7(2-20)12-18-9(13(22)23)6(3-25)4-26-12/h2,5-7,9,12,18,25H,3-4H2,1H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t6-,7-,9+,12-/m1/s1
InChIKey: KKQVBXSQHHBKNE-AZYSTIKISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO/N=C(C(=O)N[C@H](C=O)[C@@H]1N[C@@H]([C@H](CS)CS1)C(O)=O)/c2csc(N)n2
OpenEye OEToolkits 2.0.7CO/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@@H]2NC([C@@H](CS2)CS)C(=O)O
CACTVS 3.385CON=C(C(=O)N[CH](C=O)[CH]1N[CH]([CH](CS)CS1)C(O)=O)c2csc(N)n2
ACDLabs 12.01SCC1CSC(NC1C(=O)O)C(C=O)NC(=O)C(=N\OC)/c1csc(N)n1
OpenEye OEToolkits 2.0.7CON=C(c1csc(n1)N)C(=O)NC(C=O)C2NC(C(CS2)CS)C(=O)O
Name:(2R,4S,5R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-(sulfanylmethyl)-1,3-thiazinane-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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