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UMR : Summary

Code

UMR

One-letter code

X

Molecule name

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

Formula

C23 H26 Cl2 N4 O2 S

Formal charge

0

Molecular weight

493.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN=[S](=O)(N1[CH]2CCC[CH]1C(=O)N(C[CH]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4
SMILES OpenEye OEToolkits 2.0.7 CN=S(=O)(c1cc(cc(c1)Cl)Cl)N2C3CCCC2C(=O)N(CC3C=C)Cc4ccccn4
Canonical SMILES CACTVS 3.385 CN=[S@](=O)(N1[C@@H]2CCC[C@H]1C(=O)N(C[C@@H]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CN=[S@@](=O)(c1cc(cc(c1)Cl)Cl)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4

IUPAC InChI

InChI=1S/C23H26Cl2N4O2S/c1-3-16-14-28(15-19-7-4-5-10-27-19)23(30)22-9-6-8-21(16)29(22)32(31,26-2)20-12-17(24)11-18(25)13-20/h3-5,7,10-13,16,21-22H,1,6,8-9,14-15H2,2H3/t16-,21+,22-,32-/m0/s1

IUPAC InChI key

DQVUTGFTLVPMDO-WVGZOYKRSA-N
UMR

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-08

Last modified at

2023-09-01

Status

Released

Obsoleted

Not Assigned