Chemical Components in the PDB

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1J9 : Summary

Code

1J9

One-letter code

X

Molecule name

(2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide
OpenEye OEToolkits 1.7.6 (2S)-N-(5-chloranylpyridin-2-yl)-2-[1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-3-(2-hydroxyethyloxy)propanamide

Formula

C21 H18 Cl2 N6 O4

Formal charge

0

Molecular weight

489.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(nc1)NC(=O)C(Oc2ncnc3c2cnn3c4ccccc4Cl)COCCO
SMILES CACTVS 3.370 OCCOC[CH](Oc1ncnc2n(ncc12)c3ccccc3Cl)C(=O)Nc4ccc(Cl)cn4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)n2c3c(cn2)c(ncn3)OC(COCCO)C(=O)Nc4ccc(cn4)Cl)Cl
Canonical SMILES CACTVS 3.370 OCCOC[C@H](Oc1ncnc2n(ncc12)c3ccccc3Cl)C(=O)Nc4ccc(Cl)cn4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)n2c3c(cn2)c(ncn3)O[C@@H](COCCO)C(=O)Nc4ccc(cn4)Cl)Cl

IUPAC InChI

InChI=1S/C21H18Cl2N6O4/c22-13-5-6-18(24-9-13)28-20(31)17(11-32-8-7-30)33-21-14-10-27-29(19(14)25-12-26-21)16-4-2-1-3-15(16)23/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m0/s1

IUPAC InChI key

KTWRHJPPIZQGRW-KRWDZBQOSA-N
1J9

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-14

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned