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BioLiP

PDB CCD ID: TWW
Number of entries in BioLiP: 2
Chemical formula: C8 H13 N O4 S2
InChI: InChI=1S/C8H13NO4S2/c1-2-13-7(12)8(4-14)9-5(3-15-8)6(10)11/h5,9,14H,2-4H2,1H3,(H,10,11)/t5-,8+/m0/s1
InChIKey: WWPSFKWMXCRWSJ-YLWLKBPMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)[C]1(CS)N[CH](CS1)C(O)=O
CACTVS 3.385CCOC(=O)[C@]1(CS)N[C@@H](CS1)C(O)=O
OpenEye OEToolkits 2.0.7CCOC(=O)C1(NC(CS1)C(=O)O)CS
OpenEye OEToolkits 2.0.7CCOC(=O)[C@@]1(N[C@@H](CS1)C(=O)O)CS
Name:(2~{S},4~{R})-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000028825351
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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