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BioLiP

PDB CCD ID: SVB
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Cl3 N4 O2 S2
InChI: InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8-
InChIKey: GTHJLNHVDYJCCB-JYRVWZFOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)NC(=O)CN2C(=S)S\C(=C/c3c(Cl)ccc(Cl)c3Cl)C2=O
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NC(=O)CN2C(=O)C(=Cc3c(ccc(c3Cl)Cl)Cl)SC2=S
ACDLabs 12.01O=C(NN1CCN(C)CC1)CN2C(=O)C(\SC2=S)=C\c3c(Cl)ccc(Cl)c3Cl
OpenEye OEToolkits 1.7.6CN1CCN(CC1)NC(=O)CN2C(=O)/C(=C/c3c(ccc(c3Cl)Cl)Cl)/SC2=S
CACTVS 3.385CN1CCN(CC1)NC(=O)CN2C(=S)SC(=Cc3c(Cl)ccc(Cl)c3Cl)C2=O
Name:N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
ChEMBL: CHEMBL4068716
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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