Chemical Components in the PDB

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TXW : Summary

Code

TXW

One-letter code

X

Molecule name

5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methyl-7-propyl-1,6-naphthyridin-2(1H)-one
OpenEye OEToolkits 1.7.6 5-methyl-7-propyl-1H-1,6-naphthyridin-2-one

Formula

C12 H14 N2 O

Formal charge

0

Molecular weight

202.252 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C=Cc1c(nc(cc1N2)CCC)C
SMILES CACTVS 3.385 CCCc1cc2NC(=O)C=Cc2c(C)n1
SMILES OpenEye OEToolkits 1.7.6 CCCc1cc2c(c(n1)C)C=CC(=O)N2
Canonical SMILES CACTVS 3.385 CCCc1cc2NC(=O)C=Cc2c(C)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCc1cc2c(c(n1)C)C=CC(=O)N2

IUPAC InChI

InChI=1S/C12H14N2O/c1-3-4-9-7-11-10(8(2)13-9)5-6-12(15)14-11/h5-7H,3-4H2,1-2H3,(H,14,15)

IUPAC InChI key

GNDSCMXBXGHCIV-UHFFFAOYSA-N
TXW

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-30

Last modified at

2015-01-09

Status

Released

Obsoleted

Not Assigned