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SummaryGeometryPCM/PTMRelated PDB entries

DVW

Summary
Name:five-coordinate platinum(II) compound
Formula:C27 H31 N7 O5 Pt
Formal charge:null
Formula weight:728.657 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(2,9-dimethyl-1,10-phenanthroline-kappa~2~N~1~,N~10~)(eta~2~-ethene){6-[(4M)-4-(1-methyl-1H-imidazol-5-yl-kappaN~3~)-1H-1,2,3-triazol-1-yl]oxane-2,3,4,5-tetrol}platinum (non-preferred name)

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OC1C(O)C(O)C(O)OC1n1cc(nn1)c1cn(cn1C)[Pt]12([CH2]=[CH2]1)n1c(C)ccc3ccc4ccc(C)n2c4c31
InChIInChI1.06InChI=1S/C14H12N2.C11H15N5O5.C2H4.Pt/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-15-4-12-2-6(15)5-3-16(14-13-5)10-8(18)7(17)9(19)11(20)21-10;1-2;/h3-8H,1-2H3;2-4,7-11,17-20H,1H3;1-2H2;
InChIKeyInChI1.06OIWCYKKCLNXBBS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385[Pt].Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4ccc5ccc6ccc(C)nc6c5n4.C=C
SMILESCACTVS3.385[Pt].Cn1cncc1c2cn(nn2)C3OC(O)C(O)C(O)C3O.Cc4ccc5ccc6ccc(C)nc6c5n4.C=C
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45([CH2]=[CH2]5)[N]6=CN(C(=C6)c7cn(nn7)[C@@H]8[C@H]([C@H]([C@H]([C@H](O8)O)O)O)O)C)C
SMILESOpenEye OEToolkits3.1.0.0CC1=CC=C2C=CC3=CC=C([N]4=C3C2=[N]1[Pt]45([CH2]=[CH2]5)[N]6=CN(C(=C6)c7cn(nn7)C8C(C(C(C(O8)O)O)O)O)C)C

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PDB entries from 2026-09-23

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