Chemical Components in the PDB

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1SG : Summary

Code

1SG

One-letter code

X

Molecule name

N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide
OpenEye OEToolkits 1.7.6 N-[4-[[3-[2,4-bis(oxidanylidene)-1H-pyrimidin-5-yl]-5-methoxy-phenyl]carbonylamino]phenyl]pyridine-2-carboxamide

Formula

C24 H19 N5 O5

Formal charge

0

Molecular weight

457.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C4C(c3cc(C(=O)Nc2ccc(NC(=O)c1ncccc1)cc2)cc(OC)c3)=CNC(=O)N4
SMILES CACTVS 3.370 COc1cc(cc(c1)C2=CNC(=O)NC2=O)C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3
SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccccn3)C4=CNC(=O)NC4=O
Canonical SMILES CACTVS 3.370 COc1cc(cc(c1)C2=CNC(=O)NC2=O)C(=O)Nc3ccc(NC(=O)c4ccccn4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc(cc(c1)C(=O)Nc2ccc(cc2)NC(=O)c3ccccn3)C4=CNC(=O)NC4=O

IUPAC InChI

InChI=1S/C24H19N5O5/c1-34-18-11-14(19-13-26-24(33)29-22(19)31)10-15(12-18)21(30)27-16-5-7-17(8-6-16)28-23(32)20-4-2-3-9-25-20/h2-13H,1H3,(H,27,30)(H,28,32)(H2,26,29,31,33)

IUPAC InChI key

IDGYBMGDEPAAQL-UHFFFAOYSA-N
1SG

wwPDB Information

Atom count

53 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-17

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned