Chemical Components in the PDB

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07J : Summary

Code

07J

One-letter code

X

Molecule name

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea

Synonyms

BGJ398

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-{[4-(4-ethylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1-methylurea
OpenEye OEToolkits 1.7.2 3-[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]-1-[6-[[4-(4-ethylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1-methyl-urea

Formula

C26 H31 Cl2 N7 O3

Formal charge

0

Molecular weight

560.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1c(OC)cc(OC)c(Cl)c1NC(=O)N(c2ncnc(c2)Nc4ccc(N3CCN(CC)CC3)cc4)C
SMILES CACTVS 3.370 CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2
SMILES OpenEye OEToolkits 1.7.2 CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl
Canonical SMILES CACTVS 3.370 CCN1CCN(CC1)c2ccc(Nc3cc(ncn3)N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.7.2 CCN1CCN(CC1)c2ccc(cc2)Nc3cc(ncn3)N(C)C(=O)Nc4c(c(cc(c4Cl)OC)OC)Cl

IUPAC InChI

InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)

IUPAC InChI key

QADPYRIHXKWUSV-UHFFFAOYSA-N
07J

wwPDB Information

Atom count

69 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-27

Last modified at

2012-06-08

Status

Released

Obsoleted

Not Assigned