Chemical Components in the PDB

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L7L : Summary

Code

L7L

One-letter code

X

Molecule name

(3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 (3~{S})-1-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonyl-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-3-carboxamide

Formula

C19 H27 Cl2 N3 O3 S2

Formal charge

0

Molecular weight

480.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2
SMILES OpenEye OEToolkits 3.1.0.0 CN(C)CCSSCCNC(=O)C1CCCN(C1)C(=O)c2cc(c(c(c2)Cl)O)Cl
Canonical SMILES CACTVS 3.385 CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)c(O)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(c(c(c2)Cl)O)Cl

IUPAC InChI

InChI=1S/C19H27Cl2N3O3S2/c1-23(2)7-9-29-28-8-5-22-18(26)13-4-3-6-24(12-13)19(27)14-10-15(20)17(25)16(21)11-14/h10-11,13,25H,3-9,12H2,1-2H3,(H,22,26)/t13-/m0/s1

IUPAC InChI key

UKBAKSHRJHOHKZ-ZDUSSCGKSA-N
L7L

wwPDB Information

Atom count

56 (29 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