Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

JY1 : Summary

Code

JY1

One-letter code

X

Molecule name

bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium

Systematic names

ProgramVersionName
ACDLabs 12.01 bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium (non-preferred name)
OpenEye OEToolkits 2.0.7 bis[[[2-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylamino]-2-oxidanylidene-ethyl]amino]methyl-diethyl-$l^{4}-phosphanyl]-bis[diethyl(methyl)-$l^{4}-phosphanyl]rhodium

Formula

C36 H74 N6 O6 P4 Rh

Formal charge

0

Molecular weight

913.81 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)P(CC)(CNCC(NCCN1C(CCC1=O)=O)=O)[Rh](P(CC)(CC)C)(P(CC)(CC)CNCC(NCCN2C(CCC2=O)=O)=O)P(C)(CC)CC
SMILES CACTVS 3.385 [Rh].CCP(C)CC.CCP(C)CC.CCP(CC)CNCC(=O)NCCN1C(=O)CCC1=O.CCP(CC)CNCC(=O)NCCN2C(=O)CCC2=O
SMILES OpenEye OEToolkits 2.0.7 CC[P](C)(CC)[Rh]([P](C)(CC)CC)([P](CC)(CC)CNCC(=O)NCCN1C(=O)CCC1=O)[P](CC)(CC)CNCC(=O)NCCN2C(=O)CCC2=O
Canonical SMILES CACTVS 3.385 [Rh].CCP(C)CC.CCP(C)CC.CCP(CC)CNCC(=O)NCCN1C(=O)CCC1=O.CCP(CC)CNCC(=O)NCCN2C(=O)CCC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[P](C)(CC)[Rh]([P](C)(CC)CC)([P](CC)(CC)CNCC(=O)NCCN1C(=O)CCC1=O)[P](CC)(CC)CNCC(=O)NCCN2C(=O)CCC2=O

IUPAC InChI

InChI=1S/2C13H24N3O3P.2C5H13P.Rh/c2*1-3-20(4-2)10-14-9-11(17)15-7-8-16-12(18)5-6-13(16)19;2*1-4-6(3)5-2;/h2*14H,3-10H2,1-2H3,(H,15,17);2*4-5H2,1-3H3;/q;;;;-4/p+4

IUPAC InChI key

WBSWUPZUVFVXQZ-UHFFFAOYSA-R
JY1

wwPDB Information

Atom count

127 (53 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-16

Last modified at

2020-01-18

Status

Released

Obsoleted

Not Assigned