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- ChemComp-7P7: N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7P7
NameName: N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c] ...Name: N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide

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Chemical information

Composition
Formula: C42H46N6O11S2 / Number of atoms: 107 / Formula weight: 874.978 / Formal charge: 0
Others

5twx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7P7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TWX
History
Create componentNov 28, 2016
Other modificationAug 22, 2017
Initial releaseSep 27, 2017
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 12.01c57c(C(c1ccc(c(c1)OC)OCC(NCCCCCCOc2c4c(ccc2)C(N(C3CCC(=O)NC3=O)C4=O)=O)=O)=CN(C5=O)C)sc(\C(=N)NC6CCS(=O)(=O)CC6)c7
CACTVS 3.385COc1cc(ccc1OCC(=O)NCCCCCCOc2cccc3C(=O)N([CH]4CCC(=O)NC4=O)C(=O)c23)C5=CN(C)C(=O)c6cc(sc56)C(=N)NC7CC[S](=O)(=O)CC7
OpenEye OEToolkits 2.0.6CN1C=C(c2c(cc(s2)C(=N)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OCC(=O)NCCCCCCOc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1OCC(=O)NCCCCCCOc2cccc3C(=O)N([C@H]4CCC(=O)NC4=O)C(=O)c23)C5=CN(C)C(=O)c6cc(sc56)C(=N)NC7CC[S](=O)(=O)CC7
OpenEye OEToolkits 2.0.6[H]/N=C(/c1cc2c(s1)C(=CN(C2=O)C)c3ccc(c(c3)OC)OCC(=O)NCCCCCCOc4cccc5c4C(=O)N(C5=O)[C@H]6CCC(=O)NC6=O)\NC7CCS(=O)(=O)CC7

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InChI

InChI 1.03InChI=1S/C42H46N6O11S2/c1-47-22-28(37-27(40(47)52)21-33(60-37)38(43)45-25-14-18-61(55,56)19-15-25)24-10-12-30(32(20-24)57-2)59-23-35(50)44-16-5-3-4-6-17-58-31-9-7-8-26-36(31)42(54)48(41(26)53)29-11-13-34(49)46-39(29)51/h7-10,12,20-22,25,29H,3-6,11,13-19,23H2,1-2H3,(H2,43,45)(H,44,50)(H,46,49,51)/t29-/m0/s1

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InChIKey

InChI 1.03KUQBYZITZXQWFL-LJAQVGFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[6-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}oxy)hexyl]-2-(4-{2-[N-(1,1-dioxo-1lambda~6~-thian-4-yl)carbamimidoyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]pyridin-7-yl}-2-methoxyphenoxy)acetamide
OpenEye OEToolkits 2.0.6~{N}-[6-[2-[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyhexyl]-2-[4-[2-[~{N}-[1,1-bis(oxidanylidene)thian-4-yl]carbamimidoyl]-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridin-7-yl]-2-methoxy-phenoxy]ethanamide

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PDB entries

Showing all 1 items

PDB-5twx:
Crystal Structure of BRD9 bromodomain

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