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- ChemComp-RYU: (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: RYU
NameName: (2E,3S)-3-hydroxy-5'-[(4-hydroxypiperidin-1-yl)sulfonyl]-3-methyl-1,3-dihydro-2,3'-biindol-2'(1'H)-one

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Chemical information

Composition
Formula: C22H23N3O5S / Number of atoms: 54 / Formula weight: 441.5 / Formal charge: 0
Others

2bhh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RYU / Model coordinates PDB-ID: 2BHH
History
Create componentJan 11, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341C[C@@]1(O)\C(Nc2ccccc12)=C3\C(=O)Nc4ccc(cc34)[S](=O)(=O)N5CCC(O)CC5
OpenEye OEToolkits 1.5.0C[C@@]1(c2ccccc2NC1=C3c4cc(ccc4NC3=O)S(=O)(=O)N5CCC(CC5)O)O

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03AYOAIABDFUJDKQ-SQJPUDIVSA-N

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SYSTEMATIC NAME

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 1.5.03-[(3S)-3-hydroxy-3-methyl-1H-indol-2-ylidene]-5-(4-hydroxypiperidin-1-yl)sulfonyl-1H-indol-2-one

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PDB entries

Showing all 1 items

PDB-2bhh:
HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 4-HYDROXYPIPERINDINESULFONYL-INDIRUBINE

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