Chemical Components in the PDB

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AF4 : Summary

Code

AF4

One-letter code

X

Molecule name

2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN

Systematic names

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

Formula

C24 H32 N4 O

Formal charge

0

Molecular weight

392.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 o2c(cc(c1ccc(cc1)C(N)NC(C)C)c2)c3ccc(cc3)C(N)NC(C)C
SMILES CACTVS 3.341 CC(C)N[CH](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[CH](N)NC(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)NC(c1ccc(cc1)c2cc(oc2)c3ccc(cc3)C(N)NC(C)C)N
Canonical SMILES CACTVS 3.341 CC(C)N[C@H](N)c1ccc(cc1)c2occ(c2)c3ccc(cc3)[C@@H](N)NC(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)NC(c1ccc(cc1)c2cc(oc2)c3ccc(cc3)C(N)NC(C)C)N

IUPAC InChI

InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24?/m0/s1

IUPAC InChI key

ORNNYBSMFUUDJI-UXMRNZNESA-N
AF4

wwPDB Information

Atom count

61 (29 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