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- ChemComp-P8N: (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: P8N
NameName: (~{E})-3-[4-[[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6
Synonyms: TW22

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Chemical information

Composition
Formula: C29H27ClN6O3S / Number of atoms: 67 / Formula weight: 575.081 / Formal charge: 0
Others

6yqp

Type: non-polymer / PDB classification: HETAIN / Three letter code: P8N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YQP
History
Create componentApr 17, 2020
Initial releaseMay 27, 2020
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccc(C=CC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)C=CC(=O)NO)c5ccc(cc5)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccc(/C=C/C(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccc(cc4)/C=C/C(=O)NO)c5ccc(cc5)Cl)C

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InChI

InChI 1.03InChI=1S/C29H27ClN6O3S/c1-16-17(2)40-29-26(16)27(21-9-11-22(30)12-10-21)32-23(28-34-33-18(3)36(28)29)14-25(38)31-15-20-6-4-19(5-7-20)8-13-24(37)35-39/h4-13,23,39H,14-15H2,1-3H3,(H,31,38)(H,35,37)/b13-8+/t23-/m0/s1

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InChIKey

InChI 1.03VXVJYUDHNXUFIO-NWMLYGLHSA-N

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PDB entries

Showing all 1 items

PDB-6yqp:
Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW22

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