Chemical Components in the PDB

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N0Q : Summary

Code

N0Q

One-letter code

X

Molecule name

5-(dimethylamino)-~{N}-[6-[(2~{R},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(dimethylamino)-~{N}-[6-[(2~{R},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]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)NCCCCCC[CH]3NC[CH](O)[CH](O)[CH]3CO
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCC3C(C(C(CN3)O)O)CO
Canonical SMILES CACTVS 3.385 CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCC[C@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC[C@@H]3[C@@H]([C@@H]([C@@H](CN3)O)O)CO

IUPAC InChI

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

IUPAC InChI key

YUUSOYGEJQMOTK-IKJKNFHUSA-N
N0Q

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