Chemical Components in the PDB

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UQH : Summary

Code

UQH

One-letter code

X

Molecule name

(2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{R},5~{S})-1-[6-[(3-cyclopropyl-5-pyridazin-3-yl-phenyl)amino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

Formula

C25 H36 N4 O4

Formal charge

0

Molecular weight

456.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC1C(O)C(O)C(O)CN1CCCCCCNc1cc(cc(c1)C1CC1)c1cccnn1
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4
SMILES OpenEye OEToolkits 2.0.7 c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3CC(C(C(C3CO)O)O)O)C4CC4
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)C4CC4

IUPAC InChI

InChI=1S/C25H36N4O4/c30-16-22-24(32)25(33)23(31)15-29(22)11-4-2-1-3-9-26-20-13-18(17-7-8-17)12-19(14-20)21-6-5-10-27-28-21/h5-6,10,12-14,17,22-26,30-33H,1-4,7-9,11,15-16H2/t22-,23+,24-,25-/m1/s1

IUPAC InChI key

LSJOTQOBANSWBZ-ZFFYZDHPSA-N
UQH

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-23

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned