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- ChemComp-B5Q: [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: B5Q
NameName: [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

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Chemical information

Composition
Formula: C25H23N5O / Number of atoms: 54 / Formula weight: 409.483 / Formal charge: 0
Others

6ei5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B5Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EI5
History
Create componentSep 18, 2017
Initial releaseMay 30, 2018
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

CACTVS 3.385CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
OpenEye OEToolkits 2.0.6CNCc1ccccc1c2ccc3c(c2)c(nc(n3)N)C(=O)N4Cc5ccccc5C4

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SMILES CANONICAL

CACTVS 3.385CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
OpenEye OEToolkits 2.0.6CNCc1ccccc1c2ccc3c(c2)c(nc(n3)N)C(=O)N4Cc5ccccc5C4

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InChI

InChI 1.03InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)

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InChIKey

InChI 1.03MNDBIURAICAMAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-6ei5:
Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

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