Chemical Components in the PDB

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1JD : Summary

Code

1JD

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H22 Cl N7 O3

Formal charge

0

Molecular weight

467.908 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)COC(C)C
SMILES CACTVS 3.370 CC(C)OC[CH](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(nc1)NC(=O)C(COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl
Canonical SMILES CACTVS 3.370 CC(C)OC[C@H](Oc1ncnc2n(ncc12)c3ncccc3Cl)C(=O)Nc4ccc(C)cn4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(nc1)NC(=O)[C@H](COC(C)C)Oc2c3cnn(c3ncn2)c4c(cccn4)Cl

IUPAC InChI

InChI=1S/C22H22ClN7O3/c1-13(2)32-11-17(21(31)29-18-7-6-14(3)9-25-18)33-22-15-10-28-30(19(15)26-12-27-22)20-16(23)5-4-8-24-20/h4-10,12-13,17H,11H2,1-3H3,(H,25,29,31)/t17-/m0/s1

IUPAC InChI key

AAGISEXHOPCAHZ-KRWDZBQOSA-N
1JD

wwPDB Information

Atom count

55 (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