|
0WM : Summary
Code
|
0WM
|
One-letter code
|
X
|
Molecule name
|
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
|
Synonyms
|
Afatinib
|
Systematic names
|
|
Formula
|
C24 H25 Cl F N5 O3
|
Formal charge
|
0
|
Molecular weight
|
485.938 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Fc1ccc(cc1Cl)Nc4ncnc3cc(OC2CCOC2)c(cc34)NC(=O)/C=C/CN(C)C |
SMILES
|
CACTVS |
3.370 |
CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[CH]4CCOC4 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN(C)CC=CC(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F |
Canonical SMILES
|
CACTVS |
3.370 |
CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]4CCOC4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CN(C)C/C=C/C(=O)Nc1cc2c(cc1O[C@H]3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F |
|
IUPAC InChI | InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1 |
IUPAC InChI key | ULXXDDBFHOBEHA-CWDCEQMOSA-N |
|
wwPDB Information |
Atom count
|
59 (34 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2012-07-26
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|