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- ChemComp-L8W: (+)-JD1 -

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Basic information

EntryDatabase: PDB chemical components / ID: L8W
NameName: (+)-jd1

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Chemical information

Composition
Formula: C29H17ClFeN5OS / Number of atoms: 55 / Formula weight: 574.841 / Formal charge: 0
Others

6se4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L8W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SE4
History
Create componentJul 30, 2019
Create componentAug 2, 2019
Initial releaseAug 14, 2019
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

CACTVS 3.385[Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C

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SMILES CANONICAL

CACTVS 3.385[Fe].Cc1sc2n3c(C)nnc3[C@H](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C

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InChI

InChI 1.03InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18;1-2-4-5-3-1;/h8-11,19H,12H2,1-3H3,(H,26,31);1H;/t19-;;/m0../s1

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InChIKey

InChI 1.03NJZJPWNUSUAFBI-TXEPZDRESA-N

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PDB entries

Showing all 1 items

PDB-6se4:
Crystal Structure of the first bromodomain of human BRD4 in complex with (+)-JD1, an Organometallic BET Bromodomain Inhibitor

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