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- ChemComp-N4Z: ~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chlora... -

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Basic information

EntryDatabase: PDB chemical components / ID: N4Z
NameName: ~{N}1-[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]-~{N}2-(4-methoxy-6-piperazin-1-yl-1,3,5-triazin-2-yl)-4-methylsulfonyl-benzene-1,2-diamine

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Chemical information

Composition
Formula: C28H27ClF2N8O5S / Number of atoms: 72 / Formula weight: 661.079 / Formal charge: 0
Others

6tel

Type: non-polymer / PDB classification: HETAIN / Three letter code: N4Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TEL
History
Create componentNov 12, 2019
Initial releaseDec 11, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385COc1nc(Nc2cc(ccc2N[CH](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3NC(c4cccc5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385COc1nc(Nc2cc(ccc2N[C@@H](c3cccc4OC(F)(F)Oc34)c5ncccc5Cl)[S](C)(=O)=O)nc(n1)N6CCNCC6
OpenEye OEToolkits 2.0.7COc1nc(nc(n1)N2CCNCC2)Nc3cc(ccc3N[C@@H](c4cccc5c4OC(O5)(F)F)c6c(cccn6)Cl)S(=O)(=O)C

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InChI

InChI 1.03InChI=1S/C28H27ClF2N8O5S/c1-42-27-37-25(36-26(38-27)39-13-11-32-12-14-39)35-20-15-16(45(2,40)41)8-9-19(20)34-22(23-18(29)6-4-10-33-23)17-5-3-7-21-24(17)44-28(30,31)43-21/h3-10,15,22,32,34H,11-14H2,1-2H3,(H,35,36,37,38)/t22-/m0/s1

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InChIKey

InChI 1.03QJIMSJUUARCROQ-QFIPXVFZSA-N

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PDB entries

Showing all 1 items

PDB-6tel:
Crystal structure of Dot1L in complex with an inhibitor (compound 10).

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