Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

J07 : Summary

Code

J07

One-letter code

X

Molecule name

4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
OpenEye OEToolkits 1.5.0 4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-ethyl-piperidine-1-carboxamide

Formula

C20 H23 Cl N6 O

Formal charge

0

Molecular weight

398.889 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCC)N4CCC(Nc1ncc(Cl)c(n1)c3c2ccccc2nc3)CC4
SMILES CACTVS 3.341 CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34
SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl
Canonical SMILES CACTVS 3.341 CCNC(=O)N1CCC(CC1)Nc2ncc(Cl)c(n2)c3c[nH]c4ccccc34
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)Cl

IUPAC InChI

InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)

IUPAC InChI key

ARMFMDYRYOKSOW-UHFFFAOYSA-N
J07

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned