ChemComp-NXC: (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitroph...

Basic information

• Entry: Database: PDB chemical components / ID: NXC
• Name: Name: (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chloro)platinum(2+); Synonyms: ethyl 4-nitrophenyl P-[3-(4-(chloroplatino)-1,3-bis > [(dimethylamino)methyl]-phenyl)propyl]phosphonate

Chemical information

Composition

Formula: C₂₃H₃₃ClN₃O₅PPt / Number of atoms: 67 / Formula weight: 693.03 / Formal charge: 0

Others

3ef3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NXC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EF3 / Ambiguous flag: Yes

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.352: CCO[P](=O)(CCCc1cc2CN(C)(C)|[Pt]3(Cl)|N(C)(C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
• OpenEye OEToolkits 1.7.0: CCOP(=O)(CCCc1cc2c3c(c1)C[N]([Pt]3([N](C2)(C)C)Cl)(C)C)Oc4ccc(cc4)[N+](=O)[O-]

SMILES CANONICAL

• CACTVS 3.352: CCO[P@@](=O)(CCCc1cc2CN(C)(C)|[Pt]3(Cl)|N(C)(C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
• OpenEye OEToolkits 1.7.0: CCO[P@@](=O)(CCCc1cc2c3c(c1)C[N]([Pt]3([N](C2)(C)C)Cl)(C)C)Oc4ccc(cc4)[N+](=O)[O-]

InChI

• InChI 1.02: InChI=1S/C23H33N3O5P.ClH.Pt/c1-6-30-32(29,31-23-11-9-22(10-12-23)26(27)28)13-7-8-19-14-20(17-24(2)3)16-21(15-19)18-25(4)5;;/h9-12,14-15H,6-8,13,17-18H2,1-5H3;1H;/q;;+1/p-1/t32-;;/m0../s1

InChIKey

• InChI 1.02: LZKZTXFYNVLFNV-GDCSGTLQSA-M

PDB entries

Showing all 3 items

PDB-3ef3:
cut-1a; NCN-Pt-Pincer-Cutinase Hybrid

PDB-3esa:
cut-1b; NCN-Pt-Pincer-Cutinase Hybrid

PDB-3esb:
cut-1c; NCN-Pt-Pincer-Cutinase Hybrid