Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

09Y : Summary

Code

09Y

One-letter code

X

Molecule name

5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-(2-methoxypyridin-4-yl)ethyl]-2-(2-methylphenyl)-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxamide

Formula

C20 H20 N4 O4

Formal charge

0

Molecular weight

380.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1=C(N=C(NC1=O)c1ccccc1C)C(=O)NCCc1ccnc(OC)c1
SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccn1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccnc(c3)OC
Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccnc(c3)OC

IUPAC InChI

InChI=1S/C20H20N4O4/c1-12-5-3-4-6-14(12)18-23-16(17(25)20(27)24-18)19(26)22-10-8-13-7-9-21-15(11-13)28-2/h3-7,9,11,25H,8,10H2,1-2H3,(H,22,26)(H,23,24,27)

IUPAC InChI key

NCYTYISCUURTPV-UHFFFAOYSA-N
09Y

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-07

Last modified at

2022-06-03

Status

Released

Obsoleted

Not Assigned