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- ChemComp-H0W: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: H0W
NameName: 6-chloranyl-3-[3-[(1~{S})-1-(4-chlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-~{N}-[2-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]pyridin-3-yl]-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C40H37Cl2N7O3 / Number of atoms: 89 / Formula weight: 734.673 / Formal charge: 0
Others

6i29

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H0W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6I29
History
Create componentNov 1, 2018
Initial releaseNov 20, 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 3.385C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)Cl)c8ccccc8

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SMILES CANONICAL

CACTVS 3.385C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)c8ccc(Cl)cc8
OpenEye OEToolkits 2.0.6C[C@@H](c1ccc(cc1)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cccnc5N6CCC(CC6)N7CCCOC7=O)Cl)c8ccccc8

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InChI

InChI 1.03InChI=1S/C40H37Cl2N7O3/c1-25(26-10-12-28(41)13-11-26)49-24-44-35(27-7-3-2-4-8-27)37(49)34-31-15-14-29(42)23-33(31)45-36(34)39(50)46-32-9-5-18-43-38(32)47-20-16-30(17-21-47)48-19-6-22-52-40(48)51/h2-5,7-15,18,23-25,30,45H,6,16-17,19-22H2,1H3,(H,46,50)/t25-/m0/s1

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InChIKey

InChI 1.03PEGKHNWZGSKUJH-VWLOTQADSA-N

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PDB entries

Showing all 1 items

PDB-6i29:
X-ray structure of the p53-MDM2 inhibitor NMI801 bound to HDM2 at 2.1A resolution

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