Chemical Components in the PDB

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D24 : Summary

Code

D24

One-letter code

X

Molecule name

2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL]-PHEN-1-YL]FURAN

Systematic names

ProgramVersionName
ACDLabs 10.04 (R,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopenta-2,4-dien-1-ylmethanediamine)
OpenEye OEToolkits 1.5.0 1-[4-[5-[4-[amino-(1-cyclopenta-2,4-dienylamino)methyl]phenyl]furan-2-yl]phenyl]-N-(1-cyclopenta-2,4-dienyl)methanediamine

Formula

C28 H28 N4 O

Formal charge

0

Molecular weight

436.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 o1c(ccc1c2ccc(cc2)C(N)NC3C=CC=C3)c4ccc(cc4)C(N)NC5C=CC=C5
SMILES CACTVS 3.341 N[CH](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5C=CC=C5
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=C4)C(N)NC5C=CC=C5
Canonical SMILES CACTVS 3.341 N[C@H](NC1C=CC=C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@@H](N)NC5C=CC=C5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=C4)C(N)NC5C=CC=C5

IUPAC InChI

InChI=1S/C28H28N4O/c29-27(31-23-5-1-2-6-23)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24-7-3-4-8-24/h1-18,23-24,27-28,31-32H,29-30H2/t27-,28+

IUPAC InChI key

IKWANHYVTLMFON-HNRBIFIRSA-N
D24

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-02-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned