Chemical Components in the PDB

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0F0 : Summary

Code

0F0

One-letter code

X

Molecule name

3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[4-(dimethylamino)butanoyl]amino}-N-(4-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
OpenEye OEToolkits 1.7.6 3-[4-(dimethylamino)butanoylamino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

Formula

C28 H29 N7 O2

Formal charge

0

Molecular weight

495.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nc(ccn3)c4cccnc4)CCCN(C)C
SMILES CACTVS 3.370 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2
SMILES OpenEye OEToolkits 1.7.6 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4
Canonical SMILES CACTVS 3.370 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(Nc3nccc(n3)c4cccnc4)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)CCCC(=O)Nc1cccc(c1)C(=O)Nc2ccc(cc2)Nc3nccc(n3)c4cccnc4

IUPAC InChI

InChI=1S/C28H29N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-4,6-8,10-16,18-19H,5,9,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)

IUPAC InChI key

QHAGMZSIDYTUPB-UHFFFAOYSA-N
0F0

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-28

Last modified at

2012-01-27

Status

Released

Obsoleted

Not Assigned