|
032 : Summary
Code
|
032
|
One-letter code
|
X
|
Molecule name
|
N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
|
Synonyms
|
Vemurafenib
PLX4032
|
Systematic names
|
|
Formula
|
C23 H18 Cl F2 N3 O3 S
|
Formal charge
|
0
|
Molecular weight
|
489.922 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(cnc2nc3)c4ccc(Cl)cc4)CCC |
SMILES
|
CACTVS |
3.370 |
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4 |
SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F |
Canonical SMILES
|
CACTVS |
3.370 |
CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.0 |
CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F |
|
IUPAC InChI | InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28) |
IUPAC InChI key | GPXBXXGIAQBQNI-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
51 (33 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2010-08-17
|
Last modified at
|
2020-05-22
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|