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- ChemComp-NQZ: 5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: NQZ
NameName: 5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one

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Chemical information

Composition
Formula: C24H31ClF2N6O2 / Number of atoms: 66 / Formula weight: 508.992 / Formal charge: 0
Others

6tom

Type: non-polymer / PDB classification: HETAIN / Three letter code: NQZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TOM
History
Create componentDec 11, 2019
Initial releaseApr 22, 2020
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

CACTVS 3.385C[CH]1CN(C[CH](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2
OpenEye OEToolkits 2.0.7CC1CN(CC(C1(F)F)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN(C[C@H](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](C1(F)F)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl

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InChI

InChI 1.03InChI=1S/C24H31ClF2N6O2/c1-14-12-32(13-15(2)24(14,26)27)21-28-11-17(25)20(30-21)29-16-6-7-18-19(10-16)33(22(34)31(18)5)9-8-23(3,4)35/h6-7,10-11,14-15,35H,8-9,12-13H2,1-5H3,(H,28,29,30)/t14-,15+

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InChIKey

InChI 1.03VFNPUAOAEFMXQI-GASCZTMLSA-N

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PDB entries

Showing all 1 items

PDB-6tom:
Crystal structure of human BCL6 BTB domain in complex with compound 1

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