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BioLiP

PDB CCD ID: V3H
Number of entries in BioLiP: 2
Chemical formula: C23 H30 N3 O6 S
InChI: InChI=1S/C23H29N3O6S/c1-5-6-12-31-22(30)17(20-25-18(21(28)29)23(3,4)33-20)24-19(27)15-13(2)32-26-16(15)14-10-8-7-9-11-14/h7-11,17-18,20,25H,5-6,12H2,1-4H3,(H,24,27)(H,28,29)/p+1/t17-,18-,20+/m0/s1
InChIKey: KTVAJMKGNMTGBA-CMKODMSKSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCOC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C
CACTVS 3.385CCCCOC(=O)[C@@H](NC(=O)c1c(C)onc1c2ccccc2)[C@@H]3[NH2+][C@@H](C(O)=O)C(C)(C)S3
CACTVS 3.385CCCCOC(=O)[CH](NC(=O)c1c(C)onc1c2ccccc2)[CH]3[NH2+][CH](C(O)=O)C(C)(C)S3
OpenEye OEToolkits 2.0.7CCCCOC(=O)C(C1[NH2+]C(C(S1)(C)C)C(=O)O)NC(=O)c2c(onc2c3ccccc3)C
Name:(2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid;
Hydrolyzed Oxacillin
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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