Chemical Components in the PDB

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8R9 : Summary

Code

8R9

One-letter code

X

Molecule name

[[(3R,4R,5S,6R)-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [[(3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate

Formula

C15 H19 N3 O10 S

Formal charge

0

Molecular weight

433.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO[S](O)(=O)=O)OC1=NOC(=O)Nc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=O)OC/1=N/OC(=O)Nc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O)O)O

IUPAC InChI

InChI=1S/C15H19N3O10S/c1-8(19)16-11-13(21)12(20)10(7-26-29(23,24)25)27-14(11)18-28-15(22)17-9-5-3-2-4-6-9/h2-6,10-13,20-21H,7H2,1H3,(H,16,19)(H,17,22)(H,23,24,25)/t10-,11-,12-,13-/m1/s1

IUPAC InChI key

CQRQAZDSYYFJGD-FDYHWXHSSA-N
8R9

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-24

Last modified at

2022-12-23

Status

Released

Obsoleted

Not Assigned