Chemical Components in the PDB

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877 : Summary

Code

877

One-letter code

X

Molecule name

N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
OpenEye OEToolkits 1.5.0 N-(4-amino-5-cyano-6-ethoxy-pyridin-2-yl)-2-(4-bromo-2,5-dimethoxy-phenyl)ethanamide

Formula

C18 H19 Br N4 O4

Formal charge

0

Molecular weight

435.272 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1c(OC)cc(c(OC)c1)CC(=O)Nc2nc(OCC)c(C#N)c(c2)N
SMILES CACTVS 3.341 CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
SMILES OpenEye OEToolkits 1.5.0 CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N
Canonical SMILES CACTVS 3.341 CCOc1nc(NC(=O)Cc2cc(OC)c(Br)cc2OC)cc(N)c1C#N
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOc1c(c(cc(n1)NC(=O)Cc2cc(c(cc2OC)Br)OC)N)C#N

IUPAC InChI

InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)

IUPAC InChI key

GKODDLYLEKSDJL-UHFFFAOYSA-N
877

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned