Chemical Components in the PDB

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F46 : Summary

Code

F46

One-letter code

X

Molecule name

N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide
OpenEye OEToolkits 1.7.6 N-[2-fluoranyl-5-[[9-(2-morpholin-4-ylethoxy)-11-oxidanylidene-6H-benzo[c][1]benzoxepin-3-yl]amino]phenyl]benzamide

Formula

C33 H30 F N3 O5

Formal charge

0

Molecular weight

567.607 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5
SMILES CACTVS 3.370 Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)OCCN6CCOCC6
Canonical SMILES CACTVS 3.370 Fc1ccc(Nc2ccc3C(=O)c4cc(OCCN5CCOCC5)ccc4COc3c2)cc1NC(=O)c6ccccc6
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C(=O)Nc2cc(ccc2F)Nc3ccc4c(c3)OCc5ccc(cc5C4=O)OCCN6CCOCC6

IUPAC InChI

InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39)

IUPAC InChI key

OPUXVIDSMSFXIU-UHFFFAOYSA-N
F46

wwPDB Information

Atom count

72 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-15

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned