Chemical Components in the PDB

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MV3 : Summary

Code

MV3

One-letter code

X

Molecule name

2-chloranyl-N-[[1-[1-[(4-chlorophenyl)amino]cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide

Systematic names

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

Formula

C21 H29 Cl2 N3 O2

Formal charge

0

Molecular weight

426.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
Canonical SMILES CACTVS 3.385 ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCCCC2)Nc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1NC2(CCCCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl

IUPAC InChI

InChI=1S/C21H30ClN3O2/c1-16(26)23-15-17-9-13-25(14-10-17)20(27)21(11-3-2-4-12-21)24-19-7-5-18(22)6-8-19/h5-8,17,24H,2-4,9-15H2,1H3,(H,23,26)

IUPAC InChI key

BTZWDQQUOMQBMB-UHFFFAOYSA-N
MV3

wwPDB Information

Atom count

57 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-04

Last modified at

2023-09-15

Status

Released

Obsoleted

Not Assigned