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- ChemComp-KZS: N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: KZS
NameName: N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine
Synonyms: GSK3368715

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Chemical information

Composition
Formula: C20H38N4O2 / Number of atoms: 64 / Formula weight: 366.541 / Formal charge: 0
Others

6nt2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KZS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NT2
History
Create componentJan 28, 2019
Initial releaseJul 10, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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

ACDLabs 12.01CCOCC1(CCC(CC1)c2nncc2CN(C)CCNC)COCC
CACTVS 3.385CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC
OpenEye OEToolkits 2.0.7CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)COCC

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SMILES CANONICAL

CACTVS 3.385CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC
OpenEye OEToolkits 2.0.7CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)COCC

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InChI

InChI 1.03InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23)

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InChIKey

InChI 1.03SPEGERVLTUWZPA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine
OpenEye OEToolkits 2.0.7~{N}'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1~{H}-pyrazol-4-yl]methyl]-~{N},~{N}'-dimethyl-ethane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-6nt2:
type 1 PRMT in complex with the inhibitor GSK3368715

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