Structural Complex
Chemical ID: ZJZ
IUPAC Name: 7-(2-azanyl-5-chloranyl-phenyl)-3$l^{3}-thia-5,6$l^{4}-diaza-2$l^{3}-platinatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,6,8,10-pentaen-4-amine
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: N=C(c1[c-]cccc1)c1ccccc1
InChI: InChI=1S/C13H10N/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-9,14H/q-1
InChI Key: VISXZLYXSJGLLD-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C14 H12 Cl N4 Pt S
Molecular weight: 498.868
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 3
Rotatable Bonds: 5
Heavy Atoms: 21
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 7-(2-azanyl-5-chloranyl-phenyl)-3$l^{3}-thia-5,6$l^{4}-diaza-2$l^{3}-platinatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,6,8,10-pentaen-4-amine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C14H12ClN4S.Pt/c15-10-6-7-12(16)11(8-10)13(18-19-14(17)20)9-4-2-1-3-5-9;/h1-4,6-8H,16H2,(H3,17,19,20);/b18-13-;
InChIKey InChI 1.06 QEUVFWYAJJGIQM-AAKIMCHBSA-N
SMILES_CANONICAL CACTVS 3.385 NC(=S)NN=C(c1cc(Cl)ccc1N)c2ccccc2[Pt]
SMILES CACTVS 3.385 NC(=S)NN=C(c1cc(Cl)ccc1N)c2ccccc2[Pt]
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=[N]3[Pt]2[S]=C(N3)N)c4cc(ccc4N)Cl
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=[N]3[Pt]2[S]=C(N3)N)c4cc(ccc4N)Cl
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