Chemical Components in the PDB

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CKN : Summary

Code

CKN

One-letter code

X

Molecule name

(3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{R})-3-[4-[[4-(4-ethanoylpiperazin-1-yl)cyclohexyl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]butanamide

Formula

C22 H33 N7 O2

Formal charge

0

Molecular weight

427.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CC(N)=O)c1ccn2ncnc(N[CH]3CC[CH](CC3)N4CCN(CC4)C(C)=O)c12
SMILES OpenEye OEToolkits 2.0.6 CC(CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C
Canonical SMILES CACTVS 3.385 C[C@H](CC(N)=O)c1ccn2ncnc(N[C@@H]3CC[C@H](CC3)N4CCN(CC4)C(C)=O)c12
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](CC(=O)N)c1ccn2c1c(ncn2)NC3CCC(CC3)N4CCN(CC4)C(=O)C

IUPAC InChI

InChI=1S/C22H33N7O2/c1-15(13-20(23)31)19-7-8-29-21(19)22(24-14-25-29)26-17-3-5-18(6-4-17)28-11-9-27(10-12-28)16(2)30/h7-8,14-15,17-18H,3-6,9-13H2,1-2H3,(H2,23,31)(H,24,25,26)/t15-,17-,18-/m1/s1

IUPAC InChI key

RGHNWSCEPVZMFH-KBAYOESNSA-N
CKN

wwPDB Information

Atom count

64 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-28

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned