Chemical Components in the PDB

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D6I : Summary

Code

D6I

One-letter code

X

Molecule name

6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(1H-benzimidazol-1-yl)-N-{5-[3-(dimethylamino)propoxy]pyridin-2-yl}pyrimidin-4-amine
OpenEye OEToolkits 1.9.2 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]pyridin-2-yl]pyrimidin-4-amine

Formula

C21 H23 N7 O

Formal charge

0

Molecular weight

389.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c1ccccc1n(c2)c4ncnc(Nc3ncc(OCCCN(C)C)cc3)c4
SMILES CACTVS 3.385 CN(C)CCCOc1ccc(Nc2cc(ncn2)n3cnc4ccccc34)nc1
SMILES OpenEye OEToolkits 1.9.2 CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cccc4
Canonical SMILES CACTVS 3.385 CN(C)CCCOc1ccc(Nc2cc(ncn2)n3cnc4ccccc34)nc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(C)CCCOc1ccc(nc1)Nc2cc(ncn2)n3cnc4c3cccc4

IUPAC InChI

InChI=1S/C21H23N7O/c1-27(2)10-5-11-29-16-8-9-19(22-13-16)26-20-12-21(24-14-23-20)28-15-25-17-6-3-4-7-18(17)28/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,22,23,24,26)

IUPAC InChI key

VKUXBRRQHBTQPW-UHFFFAOYSA-N
D6I

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-25

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned