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- ChemComp-TJ2: 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: TJ2
NameName: 3-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C23H23Cl2N3O4 / Number of atoms: 55 / Formula weight: 476.352 / Formal charge: 0
Others

3tj2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TJ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TJ2
History
Create componentAug 24, 2011
Initial releaseSep 7, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Clc1ccc(cc1)CN(C=O)C(c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C
CACTVS 3.370CC(C)(C)NC(=O)[CH](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(Cl)cc1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)(C)NC(=O)[C@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)Cl)C=O

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InChI

InChI 1.03InChI=1S/C23H23Cl2N3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-6-14(24)7-5-13)18-16-9-8-15(25)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32)/t20-/m0/s1

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InChIKey

InChI 1.03ZAOJHZGIRKVCBH-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(1S)-2-(tert-butylamino)-1-[(4-chlorobenzyl)(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.7.23-[(1S)-2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-methanoyl-amino]-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3tj2:
Structure of a novel submicromolar MDM2 inhibitor

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