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- ChemComp-9CI: N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9CI
NameName: N-[(2S)-3-(cyclohexylmethylamino)-2-oxidanyl-propyl]-3,3-diphenyl-propanamide
Synonyms: N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide

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Chemical information

Composition
Formula: C25H34N2O2 / Number of atoms: 63 / Formula weight: 394.55 / Formal charge: 0
Others

7q1o

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9CI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Q1O
History
Create componentNov 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)CC(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CC(=O)NCC(CNCC2CCCCC2)O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385O[C@@H](CNCC1CCCCC1)CNC(=O)CC(c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CC(=O)NC[C@H](CNCC2CCCCC2)O)c3ccccc3

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InChI

InChI 1.06InChI=1S/C25H34N2O2/c28-23(18-26-17-20-10-4-1-5-11-20)19-27-25(29)16-24(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-24,26,28H,1,4-5,10-11,16-19H2,(H,27,29)/t23-/m0/s1

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InChIKey

InChI 1.06AGQFRFDHZZBREO-QHCPKHFHSA-N

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PDB entries

Showing all 1 items

PDB-7q1o:
Crystal structure of human butyrylcholinesterase in complex with N-[(2S)-3-[(cyclohexylmethyl)amino]-2-hydroxypropyl]-3,3-diphenylpropanamide

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