Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AK1 : Summary

Code

A1AK1

One-letter code

X

Molecule name

4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 2.0.7 4-[[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]-~{N}-methyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Formula

C20 H23 N5 O3

Formal charge

0

Molecular weight

381.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
SMILES CACTVS 3.385 CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC

IUPAC InChI

InChI=1S/C20H23N5O3/c1-11(2)17(12-4-5-15-16(8-12)28-7-6-27-15)25-19-13-9-14(20(26)21-3)24-18(13)22-10-23-19/h4-5,8-11,17H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1

IUPAC InChI key

UZPCBHYJXPREOY-KRWDZBQOSA-N
A1AK1

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-05

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned