Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FWA : Summary

Code

FWA

One-letter code

X

Molecule name

6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
OpenEye OEToolkits 2.0.6 6-chloranyl-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]-4-(4-methylpiperazin-1-yl)benzimidazole

Formula

C26 H32 Cl F N6

Formal charge

0

Molecular weight

483.024 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CCN(CC1)C)c2cc(Cl)cc6c2nc(N3CC4(C3)CNC4)n6Cc5cc(C)c(c(C)c5)F
SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)C)Cl
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)N6CCN(CC6)C)Cl

IUPAC InChI

InChI=1S/C26H32ClFN6/c1-17-8-19(9-18(2)23(17)28)12-34-22-11-20(27)10-21(32-6-4-31(3)5-7-32)24(22)30-25(34)33-15-26(16-33)13-29-14-26/h8-11,29H,4-7,12-16H2,1-3H3

IUPAC InChI key

JWZAQUXBYYOGFA-UHFFFAOYSA-N
FWA

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-23

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned