ISDA: 3ESB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NXC

IUPAC Name: (2,6-bis[(dimethylamino-kappaN)methyl]-4-{3-[(S)-ethoxy(4-nitrophenoxy)phosphoryl]propyl}phenyl-kappaC~1~)(chloro)platinum(2+)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=[PH](CCCc1cc[c-]cc1)Oc1ccccc1

InChI: InChI=1S/C15H16O2P/c16-18(17-15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h2-6,8-9,11-12,18H,7,10,13H2/q-1

InChI Key: NWXMDEXCOFFRBB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H33 Cl N3 O5 P Pt

Molecular weight: 693.030

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 18

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
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
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
SMILES	CACTVS	3.352	CCO[P](=O)(CCCc1cc2CN(C)(C)\|[Pt]3(Cl)\|N(C)(C)Cc(c1)c23)Oc4ccc(cc4)[N+]([O-])=O
SMILES_CANONICAL	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-]
SMILES	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-]