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- ChemComp-Y56: 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y56
NameName: 4-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide

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Chemical information

Composition
Formula: C34H36N8O2 / Number of atoms: 80 / Formula weight: 588.702 / Formal charge: 0
Others

7shr
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y56 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SHR
History
Create componentOct 12, 2021
Initial releaseJun 28, 2023
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N1CCC(C1)Nc1nccc(n1)c1c2ccccn2nc1c1ccccc1
CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CC[CH](C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6
OpenEye OEToolkits 2.0.7CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC(C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6
OpenEye OEToolkits 2.0.7CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CC[C@@H](C2)Nc3nccc(n3)c4c5ccccn5nc4c6ccccc6

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InChI

InChI 1.03InChI=1S/C34H36N8O2/c1-40(2)20-8-12-30(43)36-26-15-13-25(14-16-26)33(44)41-22-18-27(23-41)37-34-35-19-17-28(38-34)31-29-11-6-7-21-42(29)39-32(31)24-9-4-3-5-10-24/h3-7,9-11,13-17,19,21,27H,8,12,18,20,22-23H2,1-2H3,(H,36,43)(H,35,37,38)/t27-/m0/s1

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InChIKey

InChI 1.03HDSKLOGUAXMLMX-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(dimethylamino)-N-{4-[(3S)-3-({4-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl}amino)pyrrolidine-1-carbonyl]phenyl}butanamide
OpenEye OEToolkits 2.0.74-(dimethylamino)-~{N}-[4-[(3~{S})-3-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]carbonylphenyl]butanamide

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PDB entries

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PDB-8elc:
Human JNK2 bound to covalent inhibitor YL2056

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