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BioLiP

PDB CCD ID: 9UJ
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Cl N2 O4 S
InChI: InChI=1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1
InChIKey: RZAMDGBOOPJHJQ-GHTZIAJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3C(CSC3c4ccccc4Cl)C(=O)O
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(=O)O
CACTVS 3.385Cc1onc(C)c1c2ccc(cc2)C(=O)N3[CH](CS[CH]3c4ccccc4Cl)C(O)=O
CACTVS 3.385Cc1onc(C)c1c2ccc(cc2)C(=O)N3[C@@H](CS[C@@H]3c4ccccc4Cl)C(O)=O
Name:(2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]carbonyl-1,3-thiazolidine-4-carboxylic acid;
TUG-1375
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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