Chemical Components in the PDB

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5XI : Summary

Code

5XI

One-letter code

X

Molecule name

methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 4-[4-(3-methyl-2-oxidanylidene-benzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

Formula

C20 H28 N4 O3

Formal charge

0

Molecular weight

372.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)N1CCC(CC1)N2CCC(CC2)N3C(=O)N(C)c4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1c2ccccc2N(C1=O)C3CCN(CC3)C4CCN(CC4)C(=O)OC

IUPAC InChI

InChI=1S/C20H28N4O3/c1-21-17-5-3-4-6-18(17)24(19(21)25)16-9-11-22(12-10-16)15-7-13-23(14-8-15)20(26)27-2/h3-6,15-16H,7-14H2,1-2H3

IUPAC InChI key

LFVHMTNJDWYMGD-UHFFFAOYSA-N
5XI

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-25

Last modified at

2022-05-06

Status

Released

Obsoleted

Not Assigned