Chemical Components in the PDB

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A1AL7 : Summary

Code

A1AL7

One-letter code

X

Molecule name

2-[(4P)-4-(4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide

Systematic names

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

Formula

C25 H29 N7 O3

Formal charge

0

Molecular weight

475.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)C(=O)Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnn(CC(=O)N(C)C)c3)c4ccc5OCCOc5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)N(C)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(CC(=O)N(C)C)c3)c4ccc5OCCOc5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)c5cnn(c5)CC(=O)N(C)C

IUPAC InChI

InChI=1S/C25H29N7O3/c1-15(2)23(16-5-6-20-21(9-16)35-8-7-34-20)30-25-18-10-19(29-24(18)26-14-27-25)17-11-28-32(12-17)13-22(33)31(3)4/h5-6,9-12,14-15,23H,7-8,13H2,1-4H3,(H2,26,27,29,30)/t23-/m0/s1

IUPAC InChI key

AUYUXKUHCFEGAY-QHCPKHFHSA-N
A1AL7

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-11

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned