Chemical Components in the PDB

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0XF : Summary

Code

0XF

One-letter code

X

Molecule name

6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide
OpenEye OEToolkits 1.7.6 6-[[(1R,2S)-2-azanylcyclohexyl]amino]-4-[(5,6-dimethylpyridin-2-yl)amino]pyridazine-3-carboxamide

Formula

C18 H25 N7 O

Formal charge

0

Molecular weight

355.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2nnc(cc2Nc1nc(c(cc1)C)C)NC3CCCCC3N)N
SMILES CACTVS 3.370 Cc1ccc(Nc2cc(N[CH]3CCCC[CH]3N)nnc2C(N)=O)nc1C
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)NC3CCCCC3N
Canonical SMILES CACTVS 3.370 Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(nc1C)Nc2cc(nnc2C(=O)N)N[C@@H]3CCCC[C@@H]3N

IUPAC InChI

InChI=1S/C18H25N7O/c1-10-7-8-15(21-11(10)2)23-14-9-16(24-25-17(14)18(20)26)22-13-6-4-3-5-12(13)19/h7-9,12-13H,3-6,19H2,1-2H3,(H2,20,26)(H2,21,22,23,24)/t12-,13+/m0/s1

IUPAC InChI key

XJZVCDVZCRLIKN-QWHCGFSZSA-N
0XF

wwPDB Information

Atom count

51 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-24

Last modified at

2013-08-09

Status

Released

Obsoleted

Not Assigned