Chemical Components in the PDB

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6K1 : Summary

Code

6K1

One-letter code

X

Molecule name

N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
OpenEye OEToolkits 2.0.4 ~{N}-[5-(4-azanyl-7-propan-2-yl-pyrrolo[2,3-d]pyrimidin-5-yl)carbonylpyridin-3-yl]-2-(4-chlorophenyl)ethanamide

Formula

C23 H21 Cl N6 O2

Formal charge

0

Molecular weight

448.905 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(c1c(ncnc1n2C(C)C)N)C(=O)c4cncc(NC(Cc3ccc(cc3)Cl)=O)c4
SMILES CACTVS 3.385 CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c4c(N)ncnc14
SMILES OpenEye OEToolkits 2.0.4 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c4c(N)ncnc14
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C23H21ClN6O2/c1-13(2)30-11-18(20-22(25)27-12-28-23(20)30)21(32)15-8-17(10-26-9-15)29-19(31)7-14-3-5-16(24)6-4-14/h3-6,8-13H,7H2,1-2H3,(H,29,31)(H2,25,27,28)

IUPAC InChI key

KVAUYQFSODRWMC-UHFFFAOYSA-N
6K1

wwPDB Information

Atom count

53 (32 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