|
6HF : Summary
Code
|
6HF
|
One-letter code
|
X
|
Molecule name
|
N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide
|
Systematic names
|
|
Formula
|
C26 H27 N7 O2
|
Formal charge
|
0
|
Molecular weight
|
469.538 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5 |
SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C |
Canonical SMILES
|
CACTVS |
3.385 |
CN1CCN(CC1)c2ccc(Nc3nc4[nH]ccc4c(Oc5ccc(NC(=O)C=C)cc5)n3)cc2 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
CN1CCN(CC1)c2ccc(cc2)Nc3nc4c(cc[nH]4)c(n3)Oc5ccc(cc5)NC(=O)C=C |
|
IUPAC InChI | InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31) |
IUPAC InChI key | LPJIGUIJJBQRTQ-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
62 (35 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2016-04-11
|
Last modified at
|
2020-05-26
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|