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- ChemComp-E9F: 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: E9F
NameName: 4-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

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Chemical information

Composition
Formula: C20H24N6O2S / Number of atoms: 53 / Formula weight: 412.509 / Formal charge: 0
Others

7t2i

Type: non-polymer / PDB classification: HETAIN / Three letter code: E9F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T2I
History
Create componentDec 6, 2021
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / SureChEMBL / 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 12.01CS(=N)(=O)C1(CC1)c1nc(nc(c1)c1ccnc2[NH]ccc21)N1CCOCC1C
CACTVS 3.385C[CH]1COCCN1c2nc(cc(n2)C3(CC3)[S](C)(=N)=O)c4ccnc5[nH]ccc45
OpenEye OEToolkits 2.0.7CC1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O)C)c4ccnc5c4cc[nH]5

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)[S@](C)(=N)=O)c4ccnc5[nH]ccc45
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2nc(cc(n2)C3(CC3)S(=N)(=O)C)c4ccnc5c4cc[nH]5

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InChI

InChI 1.03InChI=1S/C20H24N6O2S/c1-13-12-28-10-9-26(13)19-24-16(14-3-7-22-18-15(14)4-8-23-18)11-17(25-19)20(5-6-20)29(2,21)27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,22,23)/t13-,29-/m1/s1

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InChIKey

InChI 1.03NQNZWWHMAAZKNQ-JYCIKRDWSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(6-{1-[(R)-S-methanesulfonimidoyl]cyclopropyl}-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits 2.0.7azanylidene-methyl-[1-[2-[(3~{R})-3-methylmorpholin-4-yl]-6-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxidanylidene-$l^{6}-sulfane

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PDB entries

Showing all 1 items

PDB-7t2i:
Crystal structure of the tandem bromodomain (BD1, BD2) of human TAF1 bound to ZS1-588

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