Chemical Components in the PDB

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3B9 : Summary

Code

3B9

One-letter code

X

Molecule name

N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
OpenEye OEToolkits 1.5.0 N-[2-(2,4-diaminopyrido[6,5-d]pyrimidin-7-yl)-2-methyl-propyl]-4-phenoxy-benzamide

Formula

C24 H24 N6 O2

Formal charge

0

Molecular weight

428.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c2ccc(Oc1ccccc1)cc2)NCC(c3nc4nc(nc(c4cc3)N)N)(C)C
SMILES CACTVS 3.341 CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3
SMILES OpenEye OEToolkits 1.5.0 CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N
Canonical SMILES CACTVS 3.341 CC(C)(CNC(=O)c1ccc(Oc2ccccc2)cc1)c3ccc4c(N)nc(N)nc4n3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(CNC(=O)c1ccc(cc1)Oc2ccccc2)c3ccc4c(nc(nc4n3)N)N

IUPAC InChI

InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)

IUPAC InChI key

FDJWFDQRPKKBFA-UHFFFAOYSA-N
3B9

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned