Chemical Components in the PDB

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J2Y : Summary

Code

J2Y

One-letter code

X

Molecule name

N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[3-(5-methoxypyridin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-[3-(5-methoxypyridin-2-yl)-1~{H}-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl]ethanamide

Formula

C20 H17 N5 O2

Formal charge

0

Molecular weight

359.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4nc(c2c1c(cccn1)nc2c3cc(ncc3)NC(=O)C)ccc4OC
SMILES CACTVS 3.385 COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC
Canonical SMILES CACTVS 3.385 COc1ccc(nc1)c2c([nH]c3cccnc23)c4ccnc(NC(C)=O)c4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1cc(ccn1)c2c(c3c([nH]2)cccn3)c4ccc(cn4)OC

IUPAC InChI

InChI=1S/C20H17N5O2/c1-12(26)24-17-10-13(7-9-21-17)19-18(15-6-5-14(27-2)11-23-15)20-16(25-19)4-3-8-22-20/h3-11,25H,1-2H3,(H,21,24,26)

IUPAC InChI key

VRPRBQAJAQCSCW-UHFFFAOYSA-N
J2Y

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-06

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned