|
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
|
|
Formula
|
C25 H29 N7 O3
|
Formal charge
|
0
|
Molecular weight
|
475.543 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
|