Chemical Components in the PDB

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IQ6 : Summary

Code

IQ6

One-letter code

X

Molecule name

6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
OpenEye OEToolkits 1.7.6 6-chloranyl-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine

Formula

C18 H19 Cl N4

Formal charge

0

Molecular weight

326.823 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4nc(NC1CCCCC1)cc(c3c2cccnc2nc3)c4
SMILES CACTVS 3.370 Clc1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(c[nH]c2nc1)c3cc(nc(c3)Cl)NC4CCCCC4
Canonical SMILES CACTVS 3.370 Clc1cc(cc(NC2CCCCC2)n1)c3c[nH]c4ncccc34
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(c[nH]c2nc1)c3cc(nc(c3)Cl)NC4CCCCC4

IUPAC InChI

InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)

IUPAC InChI key

JKTMEYXRCJFWAI-UHFFFAOYSA-N
IQ6

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-24

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned