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- ChemComp-HTZ: [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: HTZ
NameName: [6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-1-yl]methanone

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Chemical information

Composition
Formula: C36H40Cl2N6O2 / Number of atoms: 86 / Formula weight: 659.648 / Formal charge: 0
Others

6q9l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HTZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q9L
History
Create componentDec 19, 2018
Other modificationDec 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 3.385CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6ccccc6
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)Cl)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6ccccc6
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)Cl)c6ccccc6

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InChI

InChI 1.03InChI=1S/C36H40Cl2N6O2/c1-41(2)15-7-16-42(3)29-14-17-43(21-29)36(46)34-32(30-13-12-28(38)19-31(30)40-34)35-33(24-8-5-4-6-9-24)39-23-44(35)20-25-10-11-27(37)18-26(25)22-45/h4-6,8-13,18-19,23,29,40,45H,7,14-17,20-22H2,1-3H3/t29-/m0/s1

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InChIKey

InChI 1.03VRHBMXYDRLEJAA-LJAQVGFWSA-N

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PDB entries

Showing all 1 items

PDB-6q9l:
HDM2 (17-111, WILDTYPE) COMPLEXED WITH COMPOUND 9 AT 1.13A; Structural states of Hdm2 and HdmX: X-ray elucidation of adaptations and binding interactions for different chemical compound classes

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