Chemical Components in the PDB

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RYU : Summary

Code

RYU

One-letter code

X

Molecule name

(2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one
OpenEye OEToolkits 1.5.0 3-[(3S)-3-hydroxy-3-methyl-1H-indol-2-ylidene]-5-(4-hydroxypiperidin-1-yl)sulfonyl-1H-indol-2-one

Formula

C22 H23 N3 O5 S

Formal charge

0

Molecular weight

441.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c4cc3\C(=C2\Nc1ccccc1C2(O)C)C(=O)Nc3cc4)N5CCC(O)CC5
SMILES CACTVS 3.341 C[C]1(O)C(Nc2ccccc12)=C3C(=O)Nc4ccc(cc34)[S](=O)(=O)N5CCC(O)CC5
SMILES OpenEye OEToolkits 1.5.0 CC1(c2ccccc2NC1=C3c4cc(ccc4NC3=O)S(=O)(=O)N5CCC(CC5)O)O
Canonical SMILES CACTVS 3.341 C[C@@]1(O)\C(Nc2ccccc12)=C3\C(=O)Nc4ccc(cc34)[S](=O)(=O)N5CCC(O)CC5
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]1(c2ccccc2NC1=C3c4cc(ccc4NC3=O)S(=O)(=O)N5CCC(CC5)O)O

IUPAC InChI

InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1

IUPAC InChI key

AYOAIABDFUJDKQ-SQJPUDIVSA-N
RYU

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned