Chemical Components in the PDB

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3GF : Summary

Code

3GF

One-letter code

X

Molecule name

6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
OpenEye OEToolkits 1.7.6 6-(4-methylpiperazin-1-yl)-3-naphthalen-2-yl-4-pyridin-4-yl-pyridazine

Formula

C24 H23 N5

Formal charge

0

Molecular weight

381.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4nc(c2cc1ccccc1cc2)c(c3ccncc3)cc4N5CCN(C)CC5
SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4
SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5ccncc5
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5ccncc5

IUPAC InChI

InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3

IUPAC InChI key

CIIVUDIZZJLXCN-UHFFFAOYSA-N
3GF

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-08-15

Last modified at

2015-02-20

Status

Released

Obsoleted

Not Assigned