Chemical Components in the PDB

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7SJ : Summary

Code

7SJ

One-letter code

X

Molecule name

2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde
OpenEye OEToolkits 2.0.6 2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]pyridine-4-carbaldehyde

Formula

C19 H20 N4 O3

Formal charge

0

Molecular weight

352.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc3cc(C=O)c(OCc1cccnc1c2ccnn2C(C)C)cn3
SMILES CACTVS 3.385 COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1
SMILES OpenEye OEToolkits 2.0.6 CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC
Canonical SMILES CACTVS 3.385 COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC

IUPAC InChI

InChI=1S/C19H20N4O3/c1-13(2)23-16(6-8-22-23)19-14(5-4-7-20-19)12-26-17-10-21-18(25-3)9-15(17)11-24/h4-11,13H,12H2,1-3H3

IUPAC InChI key

GAEJJNBICDATLS-UHFFFAOYSA-N
7SJ

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-05

Last modified at

2017-02-17

Status

Released

Obsoleted

Not Assigned