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- ChemComp-YK3: tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: YK3
NameName: tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

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Chemical information

Composition
Formula: C25H31N5O4S2 / Number of atoms: 67 / Formula weight: 529.675 / Formal charge: 0
Others

8g46

Type: non-polymer / PDB classification: HETAIN / Three letter code: YK3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8G46
History
Create componentFeb 9, 2023
Initial releaseMar 8, 2023
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 12.01CCS(=O)(=O)Nc1ccc(cc1)C1=NC(CC(=O)OC(C)(C)C)c2nnc(C)n2c2sc(C)c(C)c21
CACTVS 3.385CC[S](=O)(=O)Nc1ccc(cc1)C2=N[CH](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(cc1)C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CC[S](=O)(=O)Nc1ccc(cc1)C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3c4sc(C)c(C)c24
OpenEye OEToolkits 2.0.7CCS(=O)(=O)Nc1ccc(cc1)C2=N[C@H](c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C

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InChI

InChI 1.06InChI=1S/C25H31N5O4S2/c1-8-36(32,33)29-18-11-9-17(10-12-18)22-21-14(2)15(3)35-24(21)30-16(4)27-28-23(30)19(26-22)13-20(31)34-25(5,6)7/h9-12,19,29H,8,13H2,1-7H3/t19-/m0/s1

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InChIKey

InChI 1.06XORZMCOMRGZMHU-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl [(6S,10P)-4-{4-[(ethanesulfonyl)amino]phenyl}-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
OpenEye OEToolkits 2.0.7~{tert}-butyl 2-[(9~{S})-7-[4-(ethylsulfonylamino)phenyl]-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]ethanoate

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PDB entries

Showing all 1 items

PDB-8g46:
Cryo-EM structure of DDB1deltaB-DDA1-DCAF16-BRD4(BD2)-MMH2

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