Chemical Components in the PDB

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A1ALQ : Summary

Code

A1ALQ

One-letter code

X

Molecule name

(4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (4M)-4-(4-{[(1S)-1-(2,3-dihydro[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile
OpenEye OEToolkits 2.0.7 4-[4-[[(1~{S})-1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)-2,2-dimethyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-2-methyl-pyrazole-3-carbonitrile

Formula

C23 H24 N8 O2

Formal charge

0

Molecular weight

444.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1n(C)ncc1c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2n1)C(C)(C)C
SMILES CACTVS 3.385 Cn1ncc(c2[nH]c3ncnc(N[CH](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C(c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C
Canonical SMILES CACTVS 3.385 Cn1ncc(c2[nH]c3ncnc(N[C@H](c4ccc5OCCOc5n4)C(C)(C)C)c3c2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)[C@@H](c1ccc2c(n1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C

IUPAC InChI

InChI=1S/C23H24N8O2/c1-23(2,3)19(15-5-6-18-22(29-15)33-8-7-32-18)30-21-13-9-16(28-20(13)25-12-26-21)14-11-27-31(4)17(14)10-24/h5-6,9,11-12,19H,7-8H2,1-4H3,(H2,25,26,28,30)/t19-/m1/s1

IUPAC InChI key

YUIKWGNWDHJBJA-LJQANCHMSA-N
A1ALQ

wwPDB Information

Atom count

57 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-09

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned