Chemical Components in the PDB

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L70 : Summary

Code

L70

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H28 Cl2 N4 O2 S2

Formal charge

0

Molecular weight

479.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCSSCCNC(=O)[CH]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N
SMILES OpenEye OEToolkits 3.1.0.0 CN(C)CCSSCCNC(=O)C1CCCN(C1)C(=O)c2cc(cc(c2N)Cl)Cl
Canonical SMILES CACTVS 3.385 CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(Cl)cc(Cl)c2N
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CN(C)CCSSCCNC(=O)[C@H]1CCCN(C1)C(=O)c2cc(cc(c2N)Cl)Cl

IUPAC InChI

InChI=1S/C19H28Cl2N4O2S2/c1-24(2)7-9-29-28-8-5-23-18(26)13-4-3-6-25(12-13)19(27)15-10-14(20)11-16(21)17(15)22/h10-11,13H,3-9,12,22H2,1-2H3,(H,23,26)/t13-/m0/s1

IUPAC InChI key

CPSPVIZMUGBZBR-ZDUSSCGKSA-N
L70

wwPDB Information

Atom count

57 (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