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- ChemComp-DIZ: (4-CHLOROPHENYL)[3-(4-CHLOROPHENYL)-7-IODO-2,5-DIOXO-1,2,3,5-TETR... -

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Basic information

EntryDatabase: PDB chemical components / ID: DIZ
NameName: (4-chlorophenyl)[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]acetic acid
Synonyms: DI-CHLORO-BENZO-DIAZEPINE

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Chemical information

Composition
Formula: C23H15Cl2IN2O4 / Number of atoms: 47 / Formula weight: 581.187 / Formal charge: 0
Others

1t4e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DIZ / Model coordinates PDB-ID: 1T4E
History
Create componentMay 10, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

ACDLabs 10.04Clc1ccc(cc1)C(C(=O)O)N3C(=O)c4cc(I)ccc4NC(=O)C3c2ccc(Cl)cc2
CACTVS 3.341OC(=O)[CH](N1[CH](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C(=O)Nc3ccc(cc3C(=O)N2C(c4ccc(cc4)Cl)C(=O)O)I)Cl

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]2C(=O)Nc3ccc(cc3C(=O)N2[C@@H](c4ccc(cc4)Cl)C(=O)O)I)Cl

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InChI

InChI 1.03InChI=1S/C23H15Cl2IN2O4/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13/h1-11,19-20H,(H,27,29)(H,31,32)/t19-,20-/m0/s1

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InChIKey

InChI 1.03HQEQUYKKMMKSSX-PMACEKPBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-(4-chlorophenyl)[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,2,3,5-tetrahydro-4H-1,4-benzodiazepin-4-yl]ethanoic acid
OpenEye OEToolkits 1.5.0(2S)-2-(4-chlorophenyl)-2-[(3S)-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1t4e:
Structure of Human MDM2 in complex with a Benzodiazepine Inhibitor

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