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- ChemComp-BLF: 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(m... -

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Basic information

EntryDatabase: PDB chemical components / ID: BLF
NameName: 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C31H29Cl2N5O2 / Number of atoms: 69 / Formula weight: 574.5 / Formal charge: 0
Others

4dij

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BLF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DIJ
History
Create componentFeb 1, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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)Cn3cnc(c2ccccc2)c3c5c4ccc(Cl)cc4nc5C(=O)NCCN6CCOCC6
CACTVS 3.370Clc1ccc(Cn2cnc(c3ccccc3)c2c4c([nH]c5cc(Cl)ccc45)C(=O)NCCN6CCOCC6)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)NCCN6CCOCC6)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccc(Cn2cnc(c3ccccc3)c2c4c([nH]c5cc(Cl)ccc45)C(=O)NCCN6CCOCC6)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c(n(cn2)Cc3ccc(cc3)Cl)c4c5ccc(cc5[nH]c4C(=O)NCCN6CCOCC6)Cl

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InChI

InChI 1.03InChI=1S/C31H29Cl2N5O2/c32-23-8-6-21(7-9-23)19-38-20-35-28(22-4-2-1-3-5-22)30(38)27-25-11-10-24(33)18-26(25)36-29(27)31(39)34-12-13-37-14-16-40-17-15-37/h1-11,18,20,36H,12-17,19H2,(H,34,39)

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InChIKey

InChI 1.03IFORBTVIRBZFON-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
OpenEye OEToolkits 1.7.66-chloranyl-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4dij:
The Central Valine Concept Provides an Entry in a New Class of Non Peptide Inhibitors of the P53-MDM2 Interaction

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