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- ChemComp-LES: (3S)-N-(pyrimidin-2-yl)azepan-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: LES
NameName: (3S)-N-(pyrimidin-2-yl)azepan-3-amine

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Chemical information

Composition
Formula: C10H16N4 / Number of atoms: 30 / Formula weight: 192.261 / Formal charge: 0
Others

5qos

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LES / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QOS
History
Create componentFeb 22, 2019
Initial releaseMay 8, 2019
External linksUniChem / ChemSpider / PubChem / 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 12.01N(C1CNCCCC1)c2ncccn2
CACTVS 3.385C1CC[CH](CNC1)Nc2ncccn2
OpenEye OEToolkits 2.0.6c1cnc(nc1)NC2CCCCNC2

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SMILES CANONICAL

CACTVS 3.385C1CC[C@@H](CNC1)Nc2ncccn2
OpenEye OEToolkits 2.0.6c1cnc(nc1)N[C@H]2CCCCNC2

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InChI

InChI 1.03InChI=1S/C10H16N4/c1-2-5-11-8-9(4-1)14-10-12-6-3-7-13-10/h3,6-7,9,11H,1-2,4-5,8H2,(H,12,13,14)/t9-/m0/s1

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InChIKey

InChI 1.03PFXDAYBNPUUKPB-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-N-(pyrimidin-2-yl)azepan-3-amine
OpenEye OEToolkits 2.0.6(3~{S})-~{N}-pyrimidin-2-ylazepan-3-amine

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PDB entries

Showing all 1 items

PDB-5qos:
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1187701032

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