Chemical Components in the PDB

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2WF : Summary

Code

2WF

One-letter code

X

Molecule name

N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(isoquinolin-7-yl)pyridin-2-yl]cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6 N-(4-isoquinolin-7-ylpyridin-2-yl)cyclopropanecarboxamide

Formula

C18 H15 N3 O

Formal charge

0

Molecular weight

289.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccc(c1)c3cc2cnccc2cc3)C4CC4
SMILES CACTVS 3.385 O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4
Canonical SMILES CACTVS 3.385 O=C(Nc1cc(ccn1)c2ccc3ccncc3c2)C4CC4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc2c1ccnc2)c3ccnc(c3)NC(=O)C4CC4

IUPAC InChI

InChI=1S/C18H15N3O/c22-18(13-2-3-13)21-17-10-15(6-8-20-17)14-4-1-12-5-7-19-11-16(12)9-14/h1,4-11,13H,2-3H2,(H,20,21,22)

IUPAC InChI key

PGKFRHOTYGEBDX-UHFFFAOYSA-N
2WF

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-11

Last modified at

2015-04-03

Status

Released

Obsoleted

Not Assigned