Chemical Components in the PDB

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7X8 : Summary

Code

7X8

One-letter code

X

Molecule name

3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide
OpenEye OEToolkits 1.5.0 3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzamide

Formula

C18 H14 Cl N5 O3

Formal charge

0

Molecular weight

383.788 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1cc(ccc1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34
SMILES CACTVS 3.341 NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl)C(=O)N

IUPAC InChI

InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)

IUPAC InChI key

ZVQZIVCQLFGXFZ-UHFFFAOYSA-N
7X8

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned