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- ChemComp-07G: 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 07G
NameName: 2-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium

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Chemical information

Composition
Formula: C23H21ClF2N3O4 / Number of atoms: 54 / Formula weight: 476.88 / Formal charge: 1
Others

3tu1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 07G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TU1
History
Create componentSep 26, 2011
Other modificationOct 25, 2011
External linksUniChem / ChemSpider / 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 12.01Fc1ccc(cc1F)CN(C=O)[C+](c3c2ccc(Cl)cc2nc3C(=O)O)C(=O)NC(C)(C)C
CACTVS 3.370CC(C)(C)NC(=O)[C+](N(Cc1ccc(F)c(F)c1)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(c(c3)F)F)C=O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)NC(=O)[C+](N(Cc1ccc(F)c(F)c1)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(c(c3)F)F)C=O

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InChI

InChI 1.03InChI=1S/C23H20ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,27H,10H2,1-3H3,(H-,28,31,32,33)/p+1

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InChIKey

InChI 1.03SKZKZBKXJCIIQD-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.012-(tert-butylamino)-1-(2-carboxy-6-chloro-1H-indol-3-yl)-1-[(3,4-difluorobenzyl)(formyl)amino]-2-oxoethylium
OpenEye OEToolkits 1.7.23-[1-[[3,4-bis(fluoranyl)phenyl]methyl-methanoyl-amino]-2-(tert-butylamino)-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3tu1:
Exhaustive Fluorine Scanning towards Potent p53-MDM2 Antagonist

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