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- ChemComp-2L1: 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline -

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Basic information

EntryDatabase: PDB chemical components / ID: 2L1
NameName: 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

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Chemical information

Composition
Formula: C14H17N3 / Number of atoms: 34 / Formula weight: 227.305 / Formal charge: 0
Others

4np2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2L1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NP2
History
Create componentNov 25, 2013
Initial releaseApr 16, 2014
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 12.01n1c(c(nc1)CN3Cc2c(cccc2)CC3)C
CACTVS 3.385Cc1nc[nH]c1CN2CCc3ccccc3C2
OpenEye OEToolkits 1.7.6Cc1c([nH]cn1)CN2CCc3ccccc3C2

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SMILES CANONICAL

CACTVS 3.385Cc1nc[nH]c1CN2CCc3ccccc3C2
OpenEye OEToolkits 1.7.6Cc1c([nH]cn1)CN2CCc3ccccc3C2

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InChI

InChI 1.03InChI=1S/C14H17N3/c1-11-14(16-10-15-11)9-17-7-6-12-4-2-3-5-13(12)8-17/h2-5,10H,6-9H2,1H3,(H,15,16)

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InChIKey

InChI 1.03YMDNLKUYUOOVMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits 1.7.62-[(4-methyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline

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PDB entries

Showing all 3 items

PDB-4np2:
Crystal structure of the murine CD44 hyaluronan binding domain complex with a small molecule

PDB-5rwc:
INPP5D PanDDA analysis group deposition -- Crystal Structure of the phosphatase and C2 domains of SHIP1 in complex with Z2856434879

PDB-5sdd:
PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2856434879

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