Chemical Components in the PDB

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CX8 : Summary

Code

CX8

One-letter code

X

Molecule name

[2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum
OpenEye OEToolkits 1.9.2 2-[3-(1,4,6-triaza-5$l^{3}-platinabicyclo[3.3.0]octan-4-yl)propyl]benzo[de]isoquinoline-1,3-dione

Formula

C19 H21 N4 O2 Pt

Formal charge

0

Molecular weight

532.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c1c2c(ccc1)cccc2C(=O)N3CCCN5[Pt]4NCCN4CC5
SMILES CACTVS 3.385 O=C1N(CCCN2CCN3CCN[Pt]23)C(=O)c4cccc5cccc1c45
SMILES OpenEye OEToolkits 1.9.2 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCN5[Pt]4NCC5
Canonical SMILES CACTVS 3.385 O=C1N(CCCN2CCN3CCN[Pt]23)C(=O)c4cccc5cccc1c45
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCN5[Pt]4NCC5

IUPAC InChI

InChI=1S/C19H21N4O2.Pt/c20-8-10-22-12-11-21-9-3-13-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25;/h1-2,4-7,20H,3,8-13H2;/q-3;+3

IUPAC InChI key

XUMMUUAWYGZUAF-UHFFFAOYSA-N
CX8

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-05

Last modified at

2015-08-28

Status

Released

Obsoleted

Not Assigned