Chemical Components in the PDB

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O50 : Summary

Code

O50

One-letter code

X

Molecule name

2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide
OpenEye OEToolkits 2.0.7 2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-~{N}-(5-pyrazin-2-ylpyridin-2-yl)ethanamide

Formula

C23 H20 N6 O

Formal charge

0

Molecular weight

396.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cn1)c1cnccn1)Cc1cc(C)c(nc1)c1ccnc(C)c1
SMILES CACTVS 3.385 Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c4cnccn4
Canonical SMILES CACTVS 3.385 Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c4cnccn4

IUPAC InChI

InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)

IUPAC InChI key

XXYGTCZJJLTAGH-UHFFFAOYSA-N
O50

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-22

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned