Chemical Components in the PDB

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60R : Summary

Code

60R

One-letter code

X

Molecule name

6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6-[(~{E})-(3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-4~{H}-1,4-benzoxazin-3-one

Formula

C23 H16 F N O3

Formal charge

0

Molecular weight

373.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc2c(OCc3ccccc3C2=Cc4ccc5OCC(=O)Nc5c4)c1
SMILES OpenEye OEToolkits 2.0.4 c1ccc2c(c1)COc3cc(ccc3C2=Cc4ccc5c(c4)NC(=O)CO5)F
Canonical SMILES CACTVS 3.385 Fc1ccc2c(OCc3ccccc3\C2=C/c4ccc5OCC(=O)Nc5c4)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc\2c(c1)COc3cc(ccc3/C2=C/c4ccc5c(c4)NC(=O)CO5)F

IUPAC InChI

InChI=1S/C23H16FNO3/c24-16-6-7-18-19(17-4-2-1-3-15(17)12-27-22(18)11-16)9-14-5-8-21-20(10-14)25-23(26)13-28-21/h1-11H,12-13H2,(H,25,26)/b19-9+

IUPAC InChI key

IGQHIUNZKLGBMZ-DJKKODMXSA-N
60R

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-12

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned