Chemical Components in the PDB

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IP6 : Summary

Code

IP6

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H18 N4

Formal charge

0

Molecular weight

314.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1cccc(c1N)NCc4cccc(c2ccc3c(c2)ncc3)c4
SMILES CACTVS 3.341 Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)c2ccc3cc[nH]c3c2)CNc4cccnc4N
Canonical SMILES CACTVS 3.341 Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)c2ccc3cc[nH]c3c2)CNc4cccnc4N

IUPAC InChI

InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)

IUPAC InChI key

LPQUIIHPUGDHJK-UHFFFAOYSA-N
IP6

wwPDB Information

Atom count

42 (24 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