Chemical Components in the PDB

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5AF : Summary

Code

5AF

One-letter code

X

Molecule name

2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN

Systematic names

ProgramVersionName
ACDLabs 10.04 (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine]
OpenEye OEToolkits 1.5.0 1-[4-[5-[4-[amino-(pentan-3-ylamino)methyl]phenyl]furan-2-yl]phenyl]-N-pentan-3-yl-methanediamine

Formula

C28 H40 N4 O

Formal charge

0

Molecular weight

448.643 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 o1c(ccc1c2ccc(cc2)C(N)NC(CC)CC)c3ccc(cc3)C(N)NC(CC)CC
SMILES CACTVS 3.341 CCC(CC)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[CH](N)NC(CC)CC
SMILES OpenEye OEToolkits 1.5.0 CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)N
Canonical SMILES CACTVS 3.341 CCC(CC)N[C@H](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@@H](N)NC(CC)CC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC(CC)NC(c1ccc(cc1)c2ccc(o2)c3ccc(cc3)C(N)NC(CC)CC)N

IUPAC InChI

InChI=1S/C28H40N4O/c1-5-23(6-2)31-27(29)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24(7-3)8-4/h9-18,23-24,27-28,31-32H,5-8,29-30H2,1-4H3/t27-,28-/m0/s1

IUPAC InChI key

UJWNSGSFFBLTEL-NSOVKSMOSA-N
5AF

wwPDB Information

Atom count

73 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned