Chemical Components in the PDB

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F9O : Summary

Code

F9O

One-letter code

X

Molecule name

(2R,3S)-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidin-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{S})-2-[3-[4,5-bis(chloranyl)benzimidazol-1-yl]propyl]piperidin-3-ol

Formula

C15 H19 Cl2 N3 O

Formal charge

0

Molecular weight

328.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1CCCN[CH]1CCCn2cnc3c(Cl)c(Cl)ccc23
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c2c1n(cn2)CCCC3C(CCCN3)O)Cl)Cl
Canonical SMILES CACTVS 3.385 O[C@H]1CCCN[C@@H]1CCCn2cnc3c(Cl)c(Cl)ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c2c1n(cn2)CCC[C@@H]3[C@H](CCCN3)O)Cl)Cl

IUPAC InChI

InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13+/m1/s1

IUPAC InChI key

VXCNMWNXDDMFSX-YPMHNXCESA-N
F9O

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-20

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned