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- ChemComp-HU8: ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: HU8
NameName: ~{N}-~{tert}-butyl-2-[4-chloranyl-2-[5-(3-chloranyl-4-fluoranyl-phenyl)-2-cyclohexyl-4-(1~{H}-1,2,3,4-tetrazol-5-yl)imidazol-1-yl]phenyl]ethanamide

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Chemical information

Composition
Formula: C28H30Cl2FN7O / Number of atoms: 69 / Formula weight: 570.489 / Formal charge: 0
Others

6q9o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HU8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q9O
History
Create componentDec 19, 2018
Initial releaseMay 15, 2019
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

CACTVS 3.385CC(C)(C)NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2c4ccc(F)c(Cl)c4)C5CCCCC5
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)Cc1ccc(cc1n2c(c(nc2C3CCCCC3)c4[nH]nnn4)c5ccc(c(c5)Cl)F)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)NC(=O)Cc1ccc(Cl)cc1n2c(nc(c3[nH]nnn3)c2c4ccc(F)c(Cl)c4)C5CCCCC5
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)Cc1ccc(cc1n2c(c(nc2C3CCCCC3)c4[nH]nnn4)c5ccc(c(c5)Cl)F)Cl

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InChI

InChI 1.03InChI=1S/C28H30Cl2FN7O/c1-28(2,3)33-23(39)14-17-9-11-19(29)15-22(17)38-25(18-10-12-21(31)20(30)13-18)24(26-34-36-37-35-26)32-27(38)16-7-5-4-6-8-16/h9-13,15-16H,4-8,14H2,1-3H3,(H,33,39)(H,34,35,36,37)

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InChIKey

InChI 1.03SFBXQXHCYMXGGU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6q9o:
HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 10 AT 1.21A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

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