Chemical Components in the PDB

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9FC : Summary

Code

9FC

One-letter code

X

Molecule name

6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
OpenEye OEToolkits 2.0.6 6-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide

Formula

C20 H24 N6 O

Formal charge

0

Molecular weight

364.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(C(N)=O)cc(c(nc1Nc2cc(C)ccc2)NC3CCCCC3N)C#N
SMILES CACTVS 3.385 Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)c(cc2C(N)=O)C#N)c1
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)Nc2c(cc(c(n2)NC3CCCCC3N)C#N)C(=O)N
Canonical SMILES CACTVS 3.385 Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(cc2C(N)=O)C#N)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1)Nc2c(cc(c(n2)N[C@@H]3CCCC[C@@H]3N)C#N)C(=O)N

IUPAC InChI

InChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)24-20-15(18(23)27)10-13(11-21)19(26-20)25-17-8-3-2-7-16(17)22/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,27)(H2,24,25,26)/t16-,17+/m0/s1

IUPAC InChI key

XAMCCSYNPOEISO-DLBZAZTESA-N
9FC

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-04

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned