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- ChemComp-H1U: N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cyclohe... -

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Basic information

EntryDatabase: PDB chemical components / ID: H1U
NameName: N-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine

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Chemical information

Composition
Formula: C25H33N3 / Number of atoms: 61 / Formula weight: 375.55 / Formal charge: 0
Others

7dbj

Type: non-polymer / PDB classification: HETAIN / Three letter code: H1U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DBJ
History
Create componentOct 21, 2020
Initial releaseOct 20, 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

CACTVS 3.385C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCCCCC4

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SMILES CANONICAL

CACTVS 3.385C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCCCCC4

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InChI

InChI 1.03InChI=1S/C25H33N3/c1-2-7-13-21(12-6-1)27-19-25-23(22-14-8-9-15-24(22)28-25)16-17-26-18-20-10-4-3-5-11-20/h3-5,8-11,14-15,21,26-28H,1-2,6-7,12-13,16-19H2

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InChIKey

InChI 1.03VJTXDVYRAXQJAK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7dbj:
Crystal structure of human LDHB in complex with NADH, oxamate, and AXKO-0046

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