Chemical Components in the PDB

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O5I : Summary

Code

O5I

One-letter code

X

Molecule name

2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 2-chloranyl-~{N}-[[1-[1-[(4-chlorophenyl)amino]cyclopentyl]carbonylpiperidin-4-yl]methyl]ethanamide

Formula

C20 H27 Cl2 N3 O2

Formal charge

0

Molecular weight

412.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Nc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1NC2(CCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
Canonical SMILES CACTVS 3.385 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCC2)Nc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1NC2(CCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

IUPAC InChI

InChI=1S/C20H27Cl2N3O2/c21-13-18(26)23-14-15-7-11-25(12-8-15)19(27)20(9-1-2-10-20)24-17-5-3-16(22)4-6-17/h3-6,15,24H,1-2,7-14H2,(H,23,26)

IUPAC InChI key

NJCJNBJGRFJESB-UHFFFAOYSA-N
O5I

wwPDB Information

Atom count

54 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-30

Last modified at

2023-09-15

Status

Released

Obsoleted

Not Assigned