Chemical Components in the PDB

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D34 : Summary

Code

D34

One-letter code

X

Molecule name

2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN

Systematic names

ProgramVersionName
ACDLabs 10.04 (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)
OpenEye OEToolkits 1.5.0 1-[4-[5-[4-[amino-(cyclobutylamino)methyl]phenyl]furan-2-yl]phenyl]-N-cyclobutyl-methanediamine

Formula

C26 H32 N4 O

Formal charge

0

Molecular weight

416.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 o1c(ccc1c2ccc(cc2)C(N)NC3CCC3)c4ccc(cc4)C(N)NC5CCC5
SMILES CACTVS 3.341 N[CH](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CCC5
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCC4)C(N)NC5CCC5
Canonical SMILES CACTVS 3.341 N[C@@H](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCC5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCC4)C(N)NC5CCC5

IUPAC InChI

InChI=1S/C26H32N4O/c27-25(29-21-3-1-4-21)19-11-7-17(8-12-19)23-15-16-24(31-23)18-9-13-20(14-10-18)26(28)30-22-5-2-6-22/h7-16,21-22,25-26,29-30H,1-6,27-28H2/t25-,26+

IUPAC InChI key

PSIYSVRPSISUSW-WMPKNSHKSA-N
D34

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned