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- ChemComp-H0E: (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: H0E
NameName: (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol

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Chemical information

Composition
Formula: C24H29N3O4S / Number of atoms: 61 / Formula weight: 455.57 / Formal charge: 0
Others

3h0e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H0E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H0E
History
Create componentApr 10, 2009
Modify aromatic flagJun 4, 2011
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)(c3ccc2N1C(=NCC(C)(C)C1)C(O)c2c3)N5C(COc4ccccc4)CCC5
CACTVS 3.341CC1(C)CN=C2[CH](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[CH]4COc5ccccc5
OpenEye OEToolkits 1.5.0CC1(CN=C2C(c3cc(ccc3N2C1)S(=O)(=O)N4CCCC4COc5ccccc5)O)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CN=C2[C@@H](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[C@H]4COc5ccccc5
OpenEye OEToolkits 1.5.0CC1(CN=C2[C@H](c3cc(ccc3N2C1)S(=O)(=O)[N@@]4CCC[C@H]4COc5ccccc5)O)C

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InChI

InChI 1.03InChI=1S/C24H29N3O4S/c1-24(2)15-25-23-22(28)20-13-19(10-11-21(20)26(23)16-24)32(29,30)27-12-6-7-17(27)14-31-18-8-4-3-5-9-18/h3-5,8-11,13,17,22,28H,6-7,12,14-16H2,1-2H3/t17-,22-/m0/s1

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InChIKey

InChI 1.03RPXBZVLBDLIKLZ-JTSKRJEESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol
OpenEye OEToolkits 1.5.0(10S)-3,3-dimethyl-8-[(1R,2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl-4,10-dihydro-2H-pyrimido[1,2-a]indol-10-ol

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PDB entries

Showing all 1 items

PDB-3h0e:
3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3

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