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BioLiP

PDB CCD ID: JXF
Number of entries in BioLiP: 4
Chemical formula: C16 H20 N2 O6 S
InChI: InChI=1S/C16H20N2O6S/c1-16(2)12(15(22)23)18-13(25-16)11(14(20)21)17-10(19)8-24-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t11-,12-,13+/m0/s1
InChIKey: FJTUHYOOCYRLJI-RWMBFGLXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C(NC(S1)C(C(=O)O)NC(=O)COc2ccccc2)C(=O)O)C
CACTVS 3.385CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)COc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)COc2ccccc2)C(=O)O)C
CACTVS 3.385CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)COc2ccccc2)C(O)=O
Name:(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-phenoxyethanoylamino)ethyl]-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000001621018
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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