Chemical Components in the PDB

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IP7 : Summary

Code

IP7

One-letter code

X

Molecule name

N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N~3~-[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine
OpenEye OEToolkits 1.5.0 N'-[[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl]pyridine-2,3-diamine

Formula

C26 H23 N5 O

Formal charge

0

Molecular weight

421.494 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1ccccc1COc4ccc(c2ccc3c(c2)ncc3)cc4CNc5cccnc5N
SMILES CACTVS 3.341 Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4
SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4
Canonical SMILES CACTVS 3.341 Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4

IUPAC InChI

InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)

IUPAC InChI key

KMBPJSHPAXOXBT-UHFFFAOYSA-N
IP7

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned