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BioLiP

PDB CCD ID: 0A3
Number of entries in BioLiP: 0
Chemical formula: C14 H17 N5 O6 S2
InChI: InChI=1S/C14H17N5O6S2/c1-5-3-26-11(18-7(5)12(21)22)9(13(23)24)17-10(20)8(19-25-2)6-4-27-14(15)16-6/h4,9,11,18H,3H2,1-2H3,(H2,15,16)(H,17,20)(H,21,22)(H,23,24)/b19-8-/t9-,11+/m0/s1
InChIKey: WTIAJRXHONNHHK-KTFFUYHOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)/C(=N\OC)/c2csc(n2)N)C(=O)O
CACTVS 3.385CO\N=C(/C(=O)N[C@@H]([C@@H]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2csc(N)n2
OpenEye OEToolkits 1.7.6CC1=C(NC(SC1)C(C(=O)O)NC(=O)C(=NOC)c2csc(n2)N)C(=O)O
CACTVS 3.385CON=C(C(=O)N[CH]([CH]1NC(=C(C)CS1)C(O)=O)C(O)=O)c2csc(N)n2
ACDLabs 10.04O=C(O)C(NC(=O)/C(=N\OC)c1nc(sc1)N)C2SCC(=C(N2)C(=O)O)C
Name:(2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-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).
  • 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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