Chemical Components in the PDB

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UUI : Summary

Code

UUI

One-letter code

X

Molecule name

(1S,5S,6R)-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{S},5~{S},6~{R})-10-[[3,5-bis(chloranyl)phenyl]sulfonimidoyl]-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

Formula

C22 H24 Cl2 N4 O2 S

Formal charge

0

Molecular weight

479.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc(Cl)cc(c1)[S](=N)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
SMILES OpenEye OEToolkits 2.0.7 C=CC1CN(C(=O)C2CCCC1N2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4
Canonical SMILES CACTVS 3.385 Clc1cc(Cl)cc(c1)[S@@](=N)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4
Canonical SMILES OpenEye OEToolkits 2.0.7 C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=N)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4

IUPAC InChI

InChI=1S/C22H24Cl2N4O2S/c1-2-15-13-27(14-18-6-3-4-9-26-18)22(29)21-8-5-7-20(15)28(21)31(25,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21,25H,1,5,7-8,13-14H2/t15-,20+,21-,31-/m0/s1

IUPAC InChI key

CQIWVXGAJXNGRQ-BJHMJODQSA-N
UUI

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-14

Last modified at

2023-09-01

Status

Released

Obsoleted

Not Assigned