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BioLiP

PDB CCD ID: GN8
Number of entries in BioLiP: 6
Chemical formula: C17 H12 N2 O4 S2
InChI: InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-
InChIKey: ZTWBCEZQPRYIGY-ZROIWOOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(=O)/C(=C/c3cccc(c3O)[N+](=O)[O-])/SC2=S
CACTVS 3.341Oc1c(cccc1[N+]([O-])=O)C=C2SC(=S)N(Cc3ccccc3)C2=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(=O)C(=Cc3cccc(c3O)[N+](=O)[O-])SC2=S
ACDLabs 10.04S=C1S/C(C(=O)N1Cc2ccccc2)=C\c3cccc([N+]([O-])=O)c3O
CACTVS 3.341Oc1c(cccc1[N+]([O-])=O)/C=C/2SC(=S)N(Cc3ccccc3)C/2=O
Name:(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE
DrugBank: DB07838
ZINC: ZINC000016479722
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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