Chemical Components in the PDB

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A1K : Summary

Code

A1K

One-letter code

X

Molecule name

[4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone

Formula

C19 H21 Cl N6 O3

Formal charge

0

Molecular weight

416.861 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3)nc4[nH]cc(Cl)c14
SMILES OpenEye OEToolkits 2.0.6 CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)C(=O)N4CCOCC4)Cl
Canonical SMILES CACTVS 3.385 CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3)nc4[nH]cc(Cl)c14
Canonical SMILES OpenEye OEToolkits 2.0.6 CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)C(=O)N4CCOCC4)Cl

IUPAC InChI

InChI=1S/C19H21ClN6O3/c1-21-16-15-12(20)10-22-17(15)25-19(24-16)23-13-4-3-11(9-14(13)28-2)18(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24,25)

IUPAC InChI key

HUEKBQXFNHWTQQ-UHFFFAOYSA-N
A1K

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-09

Last modified at

2017-10-20

Status

Released

Obsoleted

Not Assigned