Chemical Components in the PDB

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UIJ : Summary

Code

UIJ

One-letter code

X

Molecule name

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{[(4P)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitrophenyl]amino}hexyl)piperidine-3,4,5-triol
OpenEye OEToolkits 2.0.7 (2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-nitro-phenyl]amino]hexyl]piperidine-3,4,5-triol

Formula

C21 H31 N5 O7

Formal charge

0

Molecular weight

465.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(C)on1
SMILES CACTVS 3.385 Cc1onc(n1)c2ccc(NCCCCCCN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 Cc1nc(no1)c2ccc(c(c2)[N+](=O)[O-])NCCCCCCN3CC(C(C(C3CO)O)O)O
Canonical SMILES CACTVS 3.385 Cc1onc(n1)c2ccc(NCCCCCCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nc(no1)c2ccc(c(c2)[N+](=O)[O-])NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O

IUPAC InChI

InChI=1S/C21H31N5O7/c1-13-23-21(24-33-13)14-6-7-15(16(10-14)26(31)32)22-8-4-2-3-5-9-25-11-18(28)20(30)19(29)17(25)12-27/h6-7,10,17-20,22,27-30H,2-5,8-9,11-12H2,1H3/t17-,18+,19-,20-/m1/s1

IUPAC InChI key

SXCQSQXLSZADIS-IYWMVGAKSA-N
UIJ

wwPDB Information

Atom count

64 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-19

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned