Chemical Components in the PDB

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CKK : Summary

Code

CKK

One-letter code

X

Molecule name

N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{[4-({5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}oxy)-3-fluorophenyl]carbamoyl}-2-(4-fluorophenyl)acetamide
OpenEye OEToolkits 1.5.0 N-[[4-[5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxy-3-fluoro-phenyl]carbamoyl]-2-(4-fluorophenyl)ethanamide

Formula

C27 H27 F2 N7 O3

Formal charge

0

Molecular weight

535.545 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)CC(=O)NC(=O)Nc5ccc(Oc4ncnn2c4c(cc2)CN3CCC(N)CC3)c(F)c5
SMILES CACTVS 3.341 NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F
Canonical SMILES CACTVS 3.341 NC1CCN(CC1)Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(=O)NC(=O)Nc2ccc(c(c2)F)Oc3c4c(ccn4ncn3)CN5CCC(CC5)N)F

IUPAC InChI

InChI=1S/C27H27F2N7O3/c28-19-3-1-17(2-4-19)13-24(37)34-27(38)33-21-5-6-23(22(29)14-21)39-26-25-18(7-12-36(25)32-16-31-26)15-35-10-8-20(30)9-11-35/h1-7,12,14,16,20H,8-11,13,15,30H2,(H2,33,34,37,38)

IUPAC InChI key

YQQFRBUHZZNTGY-UHFFFAOYSA-N
CKK

wwPDB Information

Atom count

66 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned