Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

L7U : Summary

Code

L7U

One-letter code

X

Molecule name

~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 ~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-1-[(2~{R})-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide

Formula

C26 H37 N3 O3 S2

Formal charge

0

Molecular weight

503.72 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)[CH](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CC(c1ccc2cc(ccc2c1)OC)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
Canonical SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C
Canonical SMILES OpenEye OEToolkits 3.1.0.0 C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)N3CCC(CC3)C(=O)NCCSSCCN(C)C

IUPAC InChI

InChI=1S/C26H37N3O3S2/c1-19(21-5-6-23-18-24(32-4)8-7-22(23)17-21)26(31)29-12-9-20(10-13-29)25(30)27-11-15-33-34-16-14-28(2)3/h5-8,17-20H,9-16H2,1-4H3,(H,27,30)/t19-/m1/s1

IUPAC InChI key

DZVLAKKQKOIIMO-LJQANCHMSA-N
L7U

wwPDB Information

Atom count

71 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-20

Last modified at

2023-04-21

Status

Released

Obsoleted

Not Assigned