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- ChemComp-8IS: N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8IS
NameName: N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-2,2-diphenyl-ethanamide
Synonyms: N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide

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Chemical information

Composition
Formula: C24H32N2O2 / Number of atoms: 60 / Formula weight: 380.523 / Formal charge: 0
Others

7q1m

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8IS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q1M
History
Create componentOct 21, 2021
Modify synonymsNov 17, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 16, 2022
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 3.385O[CH](CNCC1CCCCC1)CNC(=O)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)C(=O)NCC(CNCC3CCCCC3)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](CNCC1CCCCC1)CNC(=O)C(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(c2ccccc2)C(=O)NC[C@H](CNCC3CCCCC3)O

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InChI

InChI 1.06InChI=1S/C24H32N2O2/c27-22(17-25-16-19-10-4-1-5-11-19)18-26-24(28)23(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h2-3,6-9,12-15,19,22-23,25,27H,1,4-5,10-11,16-18H2,(H,26,28)/t22-/m0/s1

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InChIKey

InChI 1.06FUOOCCYGXAKPCY-QFIPXVFZSA-N

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PDB entries

Showing all 1 items

PDB-7q1m:
Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-2,2-diphenylacetamide

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