Chemical Components in the PDB

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706 : Summary

Code

706

One-letter code

X

Molecule name

N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-[(pyridin-4-ylmethyl)amino]pyridine-3-carboxamide
OpenEye OEToolkits 1.5.0 N-(3,3-dimethyl-1,2-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

Formula

C22 H23 N5 O

Formal charge

0

Molecular weight

373.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2cccnc2NCc1ccncc1)Nc3ccc4c(c3)NCC4(C)C
SMILES CACTVS 3.341 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12
SMILES OpenEye OEToolkits 1.5.0 CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C
Canonical SMILES CACTVS 3.341 CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(CNc2c1ccc(c2)NC(=O)c3cccnc3NCc4ccncc4)C

IUPAC InChI

InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)

IUPAC InChI key

RAHBGWKEPAQNFF-UHFFFAOYSA-N
706

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned