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BioLiP

PDB CCD ID: N24
Number of entries in BioLiP: 1
Chemical formula: C15 H11 Br Cl N O2 S
InChI: InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1
InChIKey: KEGQNJITMFBVAC-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(Cl)cc1N2[CH](SCC2=O)c3cccc(Br)c3
CACTVS 3.341Oc1ccc(Cl)cc1N2[C@@H](SCC2=O)c3cccc(Br)c3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)[C@H]2N(C(=O)CS2)c3cc(ccc3O)Cl
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Br)C2N(C(=O)CS2)c3cc(ccc3O)Cl
ACDLabs 10.04Clc3cc(N2C(=O)CSC2c1cc(Br)ccc1)c(O)cc3
Name:(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
DrugBank: DB08236
ZINC: ZINC000002949834
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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