Chemical Components in the PDB

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CUF : Summary

Code

CUF

One-letter code

X

Molecule name

[2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II)

Synonyms

N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II)

Systematic names

ProgramVersionName
ACDLabs 12.01 [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper

Formula

C34 H38 Cu F2 N4 O4

Formal charge

0

Molecular weight

668.233 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1)ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F
SMILES CACTVS 3.370 Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F
Canonical SMILES CACTVS 3.370 Fc1cc2N|3=Cc4ccc(OCCN5CCCCC5)cc4O[Cu]|6|3Oc7cc(OCCN8CCCCC8)ccc7C=N|6c2cc1F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1OCCN3CCCCC3)O[Cu]45[N](=C2)c6cc(c(cc6[N]4=Cc7ccc(cc7O5)OCCN8CCCCC8)F)F

IUPAC InChI

InChI=1S/C34H40F2N4O4.Cu/c35-29-21-31(37-23-25-7-9-27(19-33(25)41)43-17-15-39-11-3-1-4-12-39)32(22-30(29)36)38-24-26-8-10-28(20-34(26)42)44-18-16-40-13-5-2-6-14-40;/h7-10,19-24,41-42H,1-6,11-18H2;/q;+2/p-2/b37-23+,38-24+;

IUPAC InChI key

AXRKNIOXRLONLO-OHUAMDITSA-L
CUF

wwPDB Information

Atom count

83 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-03-03

Last modified at

2011-12-02

Status

Released

Obsoleted

Not Assigned