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BioLiP

PDB CCD ID: 0TE
Number of entries in BioLiP: 2
Chemical formula: C13 H11 Cl Cu N4 S2
InChI: InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11;;/h2-9H,1H3,(H-,14,15,17,18);1H;/q-2;;+4/p-2
InChIKey: YLWQIHKUHNHPEC-UHFFFAOYSA-L
SMILES:
SoftwareSMILES
ACDLabs 12.01Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC
CACTVS 3.370CSC1=NN2C(=C3C=CC=CN3[Cu@]2(Cl)S1)c4ccccn4
OpenEye OEToolkits 1.7.6CSC1=NN2C(=C3C=CC=CN3[Cu]2(S1)Cl)c4ccccn4
CACTVS 3.370CSC1=NN2C(=C3C=CC=CN3[Cu]2(Cl)S1)c4ccccn4
Name:chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper
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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