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- ChemComp-03M: (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 03M
NameName: (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione

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Chemical information

Composition
Formula: C20H14ClF2N3O2 / Number of atoms: 42 / Formula weight: 401.794 / Formal charge: 0
Others

3u15

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 03M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U15
History
Create componentOct 4, 2011
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4
CACTVS 3.370Cc1c(Cl)ccc2c(c[nH]c12)C=C3NC(=O)N(Cc4ccc(F)c(F)c4)C3=O
OpenEye OEToolkits 1.7.2Cc1c(ccc2c1[nH]cc2C=C3C(=O)N(C(=O)N3)Cc4ccc(c(c4)F)F)Cl

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SMILES CANONICAL

CACTVS 3.370Cc1c(Cl)ccc2c(c[nH]c12)\C=C3/NC(=O)N(Cc4ccc(F)c(F)c4)C3=O
OpenEye OEToolkits 1.7.2Cc1c(ccc2c1[nH]cc2/C=C\3/C(=O)N(C(=O)N3)Cc4ccc(c(c4)F)F)Cl

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InChI

InChI 1.03InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7-

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InChIKey

InChI 1.03OEXMEVPQEPHTAQ-IDUWFGFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione
OpenEye OEToolkits 1.7.2(5Z)-3-[[3,4-bis(fluoranyl)phenyl]methyl]-5-[(6-chloranyl-7-methyl-1H-indol-3-yl)methylidene]imidazolidine-2,4-dione

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PDB entries

Showing all 2 items

PDB-3u15:
Structure of hDMX with Dimer Inducing Indolyl Hydantoin RO-2443

PDB-3vbg:
Structure of hDM2 with Dimer Inducing Indolyl Hydantoin RO-2443

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