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- ChemComp-L1E: N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: L1E
NameName: N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
Synonyms: N5-(3-(9H-purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine

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Chemical information

Composition
Formula: C26H19ClN8 / Number of atoms: 54 / Formula weight: 478.936 / Formal charge: 0
Others

3idp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L1E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IDP
History
Create componentAug 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 11.02Clc1ccc(cc1)Nc2nccc3c2ccc(c3Nc6ncccc6c4ncnc5ncnc45)C
CACTVS 3.352Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2Nc6ccc(cc6)Cl

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SMILES CANONICAL

CACTVS 3.352Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc4ncccc4c5ncnc6nc[nH]c56
OpenEye OEToolkits 1.7.0Cc1ccc2c(c1Nc3c(cccn3)c4c5c(nc[nH]5)ncn4)ccnc2Nc6ccc(cc6)Cl

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InChI

InChI 1.03InChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)

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InChIKey

InChI 1.03KKVYYGGCHJGEFJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
OpenEye OEToolkits 1.6.1N1-(4-chlorophenyl)-6-methyl-N5-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine

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PDB entries

Showing all 1 items

PDB-3idp:
B-Raf V600E kinase domain in complex with an aminoisoquinoline inhibitor

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