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- ChemComp-JQ1: (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimet... -

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Basic information

EntryDatabase: PDB chemical components / ID: JQ1
NameName: (6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
Commentinhibitor*YM

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Chemical information

Composition
Formula: C23H26ClN4O2S / Number of atoms: 57 / Formula weight: 457.996 / Formal charge: 1
Others

3mxf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JQ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MXF
History
Create componentMay 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C(OC(C)(C)C)CC3N=C(c1c(sc(c1C)C)[n+]2c3nnc2C)c4ccc(Cl)cc4
CACTVS 3.370Cc1sc2c(c1C)C(=N[CH](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0Cc1c(sc-2c1C(=NC(c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C

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SMILES CANONICAL

CACTVS 3.370Cc1sc2c(c1C)C(=N[C@@H](CC(=O)OC(C)(C)C)c3[nH]nc(C)[n+]23)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C

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InChI

InChI 1.03InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/p+1/t17-/m0/s1

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InChIKey

InChI 1.03DNVXATUJJDPFDM-KRWDZBQOSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(6S)-6-(2-tert-butoxy-2-oxoethyl)-4-(4-chlorophenyl)-2,3,9-trimethyl-6,7-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium

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PDB entries

Showing all 7 items

3mxf

3oni

3s91

3s92

4flp

4qzs

8f5y

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