Chemical Components in the PDB

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9P5 : Summary

Code

9P5

One-letter code

X

Molecule name

(1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},3~{R})-2-[(~{S})-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol

Formula

C19 H27 Cl O8 S

Formal charge

0

Molecular weight

450.931 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc([CH](O)C2[CH](O)CCC[CH]2O)c(Cl)c1OCCC3OCCO3
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)C(C3C(CCCC3O)O)O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc([C@@H](O)C2[C@H](O)CCC[C@H]2O)c(Cl)c1OCCC3OCCO3
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(c(c1OCCC2OCCO2)Cl)[C@H](C3[C@@H](CCC[C@H]3O)O)O

IUPAC InChI

InChI=1S/C19H27ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,12-13,15-16,18,21-23H,2-4,7-10H2,1H3/t12-,13-,18-/m1/s1

IUPAC InChI key

HSPYNMFOCRTYFY-SNUQEOBHSA-N
9P5

wwPDB Information

Atom count

56 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-11

Last modified at

2022-05-27

Status

Released

Obsoleted

Not Assigned