Chemical Components in the PDB

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N0K : Summary

Code

N0K

One-letter code

X

Molecule name

5-[ethyl(methyl)amino]-~{N}-[6-[[(1~{S},2~{R},3~{S},4~{R})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(dimethylamino)-~{N}-[6-[[(1~{S},2~{R},3~{S},4~{R})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]amino]hexyl]naphthalene-1-sulfonamide

Formula

C24 H37 N3 O5 S

Formal charge

0

Molecular weight

479.633 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCN[CH]3C[CH](O)[CH](O)[CH]3CO
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCNC3CC(C(C3CO)O)O
Canonical SMILES CACTVS 3.385 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCN[C@H]3C[C@@H](O)[C@@H](O)[C@H]3CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCN[C@H]3C[C@H]([C@H]([C@H]3CO)O)O

IUPAC InChI

InChI=1S/C24H37N3O5S/c1-27(2)21-11-7-10-18-17(21)9-8-12-23(18)33(31,32)26-14-6-4-3-5-13-25-20-15-22(29)24(30)19(20)16-28/h7-12,19-20,22,24-26,28-30H,3-6,13-16H2,1-2H3/t19-,20-,22+,24-/m0/s1

IUPAC InChI key

YQJKLKLPVRSCCE-QRVLJTFESA-N
N0K

wwPDB Information

Atom count

70 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-04

Last modified at

2020-08-14

Status

Released

Obsoleted

Not Assigned