Chemical Components in the PDB

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C8K : Summary

Code

C8K

One-letter code

X

Molecule name

~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide

Formula

C14 H10 Br F N2 O3

Formal charge

0

Molecular weight

353.143 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2
Canonical SMILES CACTVS 3.385 Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1CNC(=O)c3c(cc(cn3)Br)F)OCO2

IUPAC InChI

InChI=1S/C14H10BrFN2O3/c15-9-4-10(16)13(17-6-9)14(19)18-5-8-1-2-11-12(3-8)21-7-20-11/h1-4,6H,5,7H2,(H,18,19)

IUPAC InChI key

NBPWKDCTKUAUCU-UHFFFAOYSA-N
C8K

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-20

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned