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- ChemComp-L8L: ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L8L
NameName: ~{N}-[1,1-bis(oxidanylidene)thian-4-yl]-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxidanylidene-5-propyl-thieno[3,2-c]pyridine-2-carboxamide

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Chemical information

Composition
Formula: C31H38N4O4S2 / Number of atoms: 79 / Formula weight: 594.788 / Formal charge: 0
Others

8a7i

Type: non-polymer / PDB classification: HETAIN / Three letter code: L8L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A7I
History
Create componentJun 21, 2022
Initial releaseAug 10, 2022
Modify descriptorAug 22, 2022
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 3.385CCCN1C=C(c2ccc3n(CC4CCNCC4)cc(C)c3c2)c5sc(cc5C1=O)C(=O)NC6CC[S](=O)(=O)CC6
OpenEye OEToolkits 2.0.7CCCN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc5c(c4)c(cn5CC6CCNCC6)C

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SMILES CANONICAL

CACTVS 3.385CCCN1C=C(c2ccc3n(CC4CCNCC4)cc(C)c3c2)c5sc(cc5C1=O)C(=O)NC6CC[S](=O)(=O)CC6
OpenEye OEToolkits 2.0.7CCCN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc5c(c4)c(cn5CC6CCNCC6)C

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InChI

InChI 1.06InChI=1S/C31H38N4O4S2/c1-3-12-34-19-26(22-4-5-27-24(15-22)20(2)17-35(27)18-21-6-10-32-11-7-21)29-25(31(34)37)16-28(40-29)30(36)33-23-8-13-41(38,39)14-9-23/h4-5,15-17,19,21,23,32H,3,6-14,18H2,1-2H3,(H,33,36)

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InChIKey

InChI 1.06VJSZEIHADFWXCN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8a7i:
Crystal structure of BRD9 bromodomain in complex with compound EA-89

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