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- ChemComp-HUE: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: HUE
NameName: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C38H42Cl2N6O / Number of atoms: 89 / Formula weight: 669.686 / Formal charge: 0
Others

6q9q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q9Q
History
Create componentDec 19, 2018
Initial releaseMay 15, 2019
External linksUniChem / ChemSpider / 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 3.385C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl)cc7
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)Cl)c7ccccc7

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SMILES CANONICAL

CACTVS 3.385C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)NCCN5CCN(CC5)C6CCCCC6)c7ccc(Cl)cc7
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)NCCN5CCN(CC5)C6CCCCC6)Cl)c7ccccc7

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InChI

InChI 1.03InChI=1S/C38H42Cl2N6O/c1-26(27-12-14-29(39)15-13-27)46-25-42-35(28-8-4-2-5-9-28)37(46)34-32-17-16-30(40)24-33(32)43-36(34)38(47)41-18-19-44-20-22-45(23-21-44)31-10-6-3-7-11-31/h2,4-5,8-9,12-17,24-26,31,43H,3,6-7,10-11,18-23H2,1H3,(H,41,47)/t26-/m0/s1

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InChIKey

InChI 1.03NPCLCDAMEOOZHU-SANMLTNESA-N

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PDB entries

Showing all 1 items

PDB-6q9q:
HDMX (14-111; C17S) COMPLEXED WITH COMPOUND 13 AT 2.1A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

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