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- ChemComp-N2N: dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: N2N
NameName: dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum

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Chemical information

Composition
Formula: C26H31Cl2N3O8Pt / Number of atoms: 71 / Formula weight: 779.524 / Formal charge: 0
Others

5gwi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GWI
History
Create componentJan 23, 2017
Initial releaseAug 23, 2017
Other modificationDec 6, 2017
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01COc6cc(C4c1c(cc2c(c1)OCO2)C(NC(CCC3N[Pt](Cl)(Cl)NC3)=O)C5COC(C45)=O)cc(c6O)OC
CACTVS 3.385COc1cc(cc(OC)c1O)[CH]2[CH]3[CH](COC3=O)[CH](NC(=O)CC[CH]4N|[Pt](|NC4)(Cl)Cl)c5cc6OCOc6cc25
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)NC(=O)CCC6C[NH2][Pt]([NH2]6)(Cl)Cl)OCO4

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](NC(=O)CC[C@H]4N|[Pt](|NC4)(Cl)Cl)c5cc6OCOc6cc25
OpenEye OEToolkits 1.7.6COc1cc(cc(c1O)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5[C@@H]2C(=O)OC5)NC(=O)CC[C@@H]6C[NH2][Pt]([NH2]6)(Cl)Cl)OCO4

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InChI

InChI 1.03InChI=1S/C26H31N3O8.2ClH.Pt/c1-33-19-5-12(6-20(34-2)25(19)31)22-14-7-17-18(37-11-36-17)8-15(14)24(16-10-35-26(32)23(16)22)29-21(30)4-3-13(28)9-27;;;/h5-8,13,16,22-24,31H,3-4,9-11,27-28H2,1-2H3,(H,29,30);2*1H;/q;;;+2/p-2/t13-,16+,22-,23+,24+;;;/m1.../s1

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InChIKey

InChI 1.03PTKKCRGGEZZAPV-BFZFYWOISA-L

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SYSTEMATIC NAME

ACDLabs 12.01dichloro{4,5-di(amino-kappaN)-N-[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]pentanamide}platinum
OpenEye OEToolkits 1.7.6N-[(5R,5aS,8aR,9R)-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-8-oxidanylidene-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-3-[(4R)-2,2-bis(chloranyl)-1$l^{4},3$l^{4}-diaza-2$l^{4}-platinacyclopent-4-yl]propanamide

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PDB entries

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PDB-5gwi:
Structure of a Human topoisomerase IIbeta fragment in complex with DNA and E7873R

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