Chemical Components in the PDB

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F99 : Summary

Code

F99

One-letter code

X

Molecule name

1-(5-chloranyl-4-methyl-benzimidazol-1-yl)-3-[(2R,3S)-3-oxidanylpiperidin-2-yl]propan-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-(5-chloranyl-4-methyl-benzimidazol-1-yl)-3-[(2~{R},3~{S})-3-oxidanylpiperidin-2-yl]propan-2-one

Formula

C16 H20 Cl N3 O2

Formal charge

0

Molecular weight

321.802 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c(Cl)ccc2n(CC(=O)C[CH]3NCCC[CH]3O)cnc12
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1ncn2CC(=O)CC3C(CCCN3)O)Cl
Canonical SMILES CACTVS 3.385 Cc1c(Cl)ccc2n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc2c1ncn2CC(=O)C[C@@H]3[C@H](CCCN3)O)Cl

IUPAC InChI

InChI=1S/C16H20ClN3O2/c1-10-12(17)4-5-14-16(10)19-9-20(14)8-11(21)7-13-15(22)3-2-6-18-13/h4-5,9,13,15,18,22H,2-3,6-8H2,1H3/t13-,15+/m1/s1

IUPAC InChI key

QGJXLDZCSUOUAE-HIFRSBDPSA-N
F99

wwPDB Information

Atom count

42 (22 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