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- ChemComp-QYQ: ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: QYQ
NameName: ~{N}-[(1~{S})-1-[4-[[2-chloranyl-7-[(1~{S})-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-tris(fluoranyl)ethyl]-~{N}-methyl-1,1-bis(oxidanylidene)thiane-4-carboxamide

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Chemical information

Composition
Formula: C24H27ClF3N5O4S / Number of atoms: 65 / Formula weight: 574.015 / Formal charge: 0
Others

7a41

Type: non-polymer / PDB classification: HETAIN / Three letter code: QYQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A41
History
Create componentAug 21, 2020
Initial releaseDec 2, 2020
External linksUniChem / ChemSpider / 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 3.385CO[CH](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[CH](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)C(C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC

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SMILES CANONICAL

CACTVS 3.385CO[C@@H](C)c1n2nc(Cl)cc2ncc1Nc3ccc(cc3)[C@H](N(C)C(=O)C4CC[S](=O)(=O)CC4)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@@H](c1c(cnc2n1nc(c2)Cl)Nc3ccc(cc3)[C@@H](C(F)(F)F)N(C)C(=O)C4CCS(=O)(=O)CC4)OC

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InChI

InChI 1.03InChI=1S/C24H27ClF3N5O4S/c1-14(37-3)21-18(13-29-20-12-19(25)31-33(20)21)30-17-6-4-15(5-7-17)22(24(26,27)28)32(2)23(34)16-8-10-38(35,36)11-9-16/h4-7,12-14,16,22,30H,8-11H2,1-3H3/t14-,22-/m0/s1

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InChIKey

InChI 1.03NVGROBHDOYRPAN-FPTDNZKUSA-N

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PDB entries

Showing all 1 items

PDB-7a41:
MALT1 in complex with a NVS-MALT1 chemical probe

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