Chemical Components in the PDB

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6K4 : Summary

Code

6K4

One-letter code

X

Molecule name

N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
OpenEye OEToolkits 2.0.4 ~{N}-[5-[2-azanyl-7-(2-methyl-1-oxidanyl-propan-2-yl)pyrrolo[2,3-d]pyrimidin-5-yl]carbonylpyridin-3-yl]-2-(5-chloranylpyridin-2-yl)ethanamide

Formula

C23 H22 Cl N7 O3

Formal charge

0

Molecular weight

479.919 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)C(C)(C)n2cc(c1cnc(N)nc12)C(=O)c4cc(NC(Cc3ncc(cc3)Cl)=O)cnc4
SMILES CACTVS 3.385 CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14
SMILES OpenEye OEToolkits 2.0.4 CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl
Canonical SMILES CACTVS 3.385 CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)(CO)n1cc(c2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cn4)Cl

IUPAC InChI

InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30)

IUPAC InChI key

BPIWZDNVMQQBQX-UHFFFAOYSA-N
6K4

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-20

Last modified at

2017-02-24

Status

Released

Obsoleted

Not Assigned