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A1AHV : Summary

Code

A1AHV

One-letter code

X

Molecule name

4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol
OpenEye OEToolkits 2.0.7 4-[(1~{R},4~{R},5~{S})-5-(2,3-dihydroindol-1-ylsulfonyl)-3-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-2-en-2-yl]phenol

Formula

C26 H23 N O5 S

Formal charge

0

Molecular weight

461.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N1CCc2ccccc21
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N4CCc5ccccc45)c6ccc(O)cc6
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCN2S(=O)(=O)C3CC4C(=C(C3O4)c5ccc(cc5)O)c6ccc(cc6)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C([C@H]3O[C@@H]2C[C@@H]3[S](=O)(=O)N4CCc5ccccc45)c6ccc(O)cc6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCN2S(=O)(=O)[C@H]3C[C@@H]4C(=C([C@H]3O4)c5ccc(cc5)O)c6ccc(cc6)O

IUPAC InChI

InChI=1S/C26H23NO5S/c28-19-9-5-17(6-10-19)24-22-15-23(26(32-22)25(24)18-7-11-20(29)12-8-18)33(30,31)27-14-13-16-3-1-2-4-21(16)27/h1-12,22-23,26,28-29H,13-15H2/t22-,23+,26+/m1/s1

IUPAC InChI key

KYRSWTOGJWAWBX-UMFSSWHCSA-N
A1AHV

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-11

Last modified at

2024-06-07

Status

Released

Obsoleted

Not Assigned