Chemical Components in the PDB

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IE8 : Summary

Code

IE8

One-letter code

X

Molecule name

5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy}-2-phenylethanamine
OpenEye OEToolkits 1.7.6 (2R)-2-[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy-2-phenyl-ethanamine

Formula

C24 H20 N4 O2

Formal charge

0

Molecular weight

396.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc(OC(c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5
SMILES CACTVS 3.370 NC[CH](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5
Canonical SMILES CACTVS 3.370 NC[C@H](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)[C@H](CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5

IUPAC InChI

InChI=1S/C24H20N4O2/c25-12-22(16-5-2-1-3-6-16)30-18-11-20(23(27-13-18)17-8-10-29-15-17)21-14-28-24-19(21)7-4-9-26-24/h1-11,13-15,22H,12,25H2,(H,26,28)/t22-/m0/s1

IUPAC InChI key

GQBPIQNQRCHGPJ-QFIPXVFZSA-N
IE8

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-10

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned