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- ChemComp-96L: (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 96L
NameName: (1R,9S,12R)-13-[[8-[[1-(2-fluoranyl-2-methyl-propyl)piperidin-4-yl]amino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]carbonyl]-12-propan-2-yl-11,13-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4,6-trien-10-one

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Chemical information

Composition
Formula: C30H39FN8O2 / Number of atoms: 80 / Formula weight: 562.681 / Formal charge: 0
Others

7q6t

Type: non-polymer / PDB classification: HETAIN / Three letter code: 96L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q6T
History
Create componentNov 10, 2021
Initial releaseJan 19, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CC(C)[CH]1NC(=O)[CH]2Cc3ccccc3[CH]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4C5Cc6ccccc6C4C(NC5=O)C(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H]1NC(=O)[C@@H]2Cc3ccccc3[C@H]1N2C(=O)c4cc(NC5CCN(CC5)CC(C)(C)F)c6nnc(C)n6n4
OpenEye OEToolkits 2.0.7Cc1nnc2n1nc(cc2NC3CCN(CC3)CC(C)(C)F)C(=O)N4[C@H]5Cc6ccccc6[C@@H]4[C@H](NC5=O)C(C)C

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InChI

InChI 1.06InChI=1S/C30H39FN8O2/c1-17(2)25-26-21-9-7-6-8-19(21)14-24(28(40)33-25)38(26)29(41)23-15-22(27-35-34-18(3)39(27)36-23)32-20-10-12-37(13-11-20)16-30(4,5)31/h6-9,15,17,20,24-26,32H,10-14,16H2,1-5H3,(H,33,40)/t24-,25+,26+/m0/s1

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InChIKey

InChI 1.06NGXAMXNWIHBLBN-JIMJEQGWSA-N

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PDB entries

Showing all 1 items

PDB-7q6t:
Crystal structure of the bromodomain of ATAD2 with AZ13824374

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