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- ChemComp-GDH: 7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tet... -

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Basic information

EntryDatabase: PDB chemical components / ID: GDH
NameName: 7-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine

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Chemical information

Composition
Formula: C24H26N2O2 / Number of atoms: 54 / Formula weight: 374.475 / Formal charge: 0
Others

6hm7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GDH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HM7
History
Create componentSep 12, 2018
Initial releaseOct 10, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 3.385COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3
OpenEye OEToolkits 2.0.6Cc1ccnc(c1)COc2cccc(c2c3ccc4c(c3)CCNCC4)OC

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SMILES CANONICAL

CACTVS 3.385COc1cccc(OCc2cc(C)ccn2)c1c3ccc4CCNCCc4c3
OpenEye OEToolkits 2.0.6Cc1ccnc(c1)COc2cccc(c2c3ccc4c(c3)CCNCC4)OC

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InChI

InChI 1.03InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3

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InChIKey

InChI 1.03KYANYGKXMNYFBX-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.67-[2-methoxy-6-[(4-methylpyridin-2-yl)methoxy]phenyl]-2,3,4,5-tetrahydro-1~{H}-3-benzazepine

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PDB entries

Showing all 1 items

PDB-6hm7:
CRYSTAL STRUCTURE OF SPLEEN TYROSINE KINASE (SYK) IN COMPLEX WITH A 2-(PHENOXYMETHYL)PYRIDINE INHIBITOR

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