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- ChemComp-YA3: 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]... -

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Basic information

EntryDatabase: PDB chemical components / ID: YA3
NameName: 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H- ...Name: 2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-((1-(4-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)butyl)-1H-1,2,3-triazol-4-yl)methyl)acetamide

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Chemical information

Composition
Formula: C41H41ClN12O6S / Number of atoms: 102 / Formula weight: 865.359 / Formal charge: 0
Others

6wwb

Type: non-polymer / PDB classification: HETAIN / Three letter code: YA3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6WWB
History
Create componentMay 11, 2020
Modify formulaMay 11, 2020
Modify atom idMay 11, 2020
Modify nameMay 13, 2020
Initial releaseNov 17, 2021
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 12.01Cc8c(C)c7C(c1ccc(Cl)cc1)=NC(CC(=O)NCc5cn(CCCCNC(CNc2cccc3c2C(N(C3=O)C4C(NC(CC4)=O)=O)=O)=O)nn5)c6nnc(n6c7s8)C
CACTVS 3.385Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4cn(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4cn(CCCCNC(=O)CNc5cccc6C(=O)N(C7CCC(=O)NC7=O)C(=O)c56)nn4)N=C(c8ccc(Cl)cc8)c2c1C
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4cn(nn4)CCCCNC(=O)CNc5cccc6c5C(=O)N(C6=O)C7CCC(=O)NC7=O)c8ccc(cc8)Cl)C

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InChI

InChI 1.03InChI=1S/C41H41ClN12O6S/c1-21-22(2)61-41-34(21)36(24-9-11-25(42)12-10-24)46-29(37-50-48-23(3)53(37)41)17-32(56)45-18-26-20-52(51-49-26)16-5-4-15-43-33(57)19-44-28-8-6-7-27-35(28)40(60)54(39(27)59)30-13-14-31(55)47-38(30)58/h6-12,20,29-30,44H,4-5,13-19H2,1-3H3,(H,43,57)(H,45,56)(H,47,55,58)/t29-,30?/m0/s1

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InChIKey

InChI 1.03RXKCXGDDGPGXLS-UFXYQILXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{4-[({[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetyl}amino)methyl]-1H-1,2,3-triazol-1-yl}butyl)-N~2~-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]glycinamide
OpenEye OEToolkits 2.0.7~{N}-[[1-[4-[2-[[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]amino]ethanoylamino]butyl]-1,2,3-triazol-4-yl]methyl]-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),4,7,10,12-pentaen-9-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-6wwb:
Crystal Structure of the second bromodomain of human BRD2 in complex with the compound 3b

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