Chemical Components in the PDB

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859 : Summary

Code

859

One-letter code

X

Molecule name

2-({2-[(3-HYDROXYPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide
OpenEye OEToolkits 1.5.0 2-[[2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl]amino]benzamide

Formula

C17 H15 N5 O2

Formal charge

0

Molecular weight

321.333 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1ccccc1Nc2nc(ncc2)Nc3cc(O)ccc3
SMILES CACTVS 3.341 NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O
Canonical SMILES CACTVS 3.341 NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)N)Nc2ccnc(n2)Nc3cccc(c3)O

IUPAC InChI

InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)

IUPAC InChI key

QHPKKGUGRGRSGA-UHFFFAOYSA-N
859

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned