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BioLiP

PDB CCD ID: XT8
Number of entries in BioLiP: 1
Chemical formula: C15 H18 N2 O6 S2
InChI: InChI=1S/C15H18N2O6S2/c1-15(2)10(14(22)23)17-12(25-15)8(5-18)16-11(19)9(13(20)21)7-3-4-24-6-7/h3-6,8-10,12,17H,1-2H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,10+,12-/m1/s1
InChIKey: GQZADNJRZOHJDT-MWGHHZFTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2ccsc2)C(=O)O)C(=O)O)C
CACTVS 3.385CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)[C@H](C(O)=O)c2cscc2)C=O
CACTVS 3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](C(O)=O)c2cscc2)C=O
OpenEye OEToolkits 2.0.7CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccsc2)C(=O)O)C(=O)O)C
ACDLabs 12.01C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2SC(C(C(O)=O)N2)(C)C
Name:(2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
ticarcillin
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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