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- ChemComp-J2N: (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: J2N
NameName: (3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

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Chemical information

Composition
Formula: C13H16N4O2 / Number of atoms: 35 / Formula weight: 260.292 / Formal charge: 0
Others

6qh9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J2N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QH9
History
Create componentJan 16, 2019
Initial releaseFeb 6, 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

CACTVS 3.385NC(=N)c1ccc(NC(=O)[CH]2CCCNC2=O)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=N)N)NC(=O)C2CCCNC2=O

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(NC(=O)[C@H]2CCCNC2=O)cc1
OpenEye OEToolkits 2.0.6[H]/N=C(/c1ccc(cc1)NC(=O)[C@H]2CCCNC2=O)\N

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InChI

InChI 1.03InChI=1S/C13H16N4O2/c14-11(15)8-3-5-9(6-4-8)17-13(19)10-2-1-7-16-12(10)18/h3-6,10H,1-2,7H2,(H3,14,15)(H,16,18)(H,17,19)/t10-/m0/s1

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InChIKey

InChI 1.03IZWNURHHAQZXMJ-JTQLQIEISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S})-~{N}-(4-carbamimidoylphenyl)-2-oxidanylidene-piperidine-3-carboxamide

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PDB entries

Showing all 1 items

PDB-6qh9:
Crystal Structure of Human Kallikrein 6 in complex with GSK3239861A

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