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- ChemComp-27I: 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 27I
NameName: 3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C16H23N9O / Number of atoms: 49 / Formula weight: 357.414 / Formal charge: 0
Others

5za8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 27I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ZA8
History
Create componentFeb 15, 2018
Initial releaseDec 19, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3

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SMILES CANONICAL

CACTVS 3.385Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnn(c2)C)N3CCCCCC3)N

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InChI

InChI 1.03InChI=1S/C16H23N9O/c1-24-9-10(8-20-24)11-14(25-6-4-2-3-5-7-25)22-13(17)12(21-11)15(26)23-16(18)19/h8-9H,2-7H2,1H3,(H2,17,22)(H4,18,19,23,26)

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InChIKey

InChI 1.03RFNSXHZAURHCJF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5za8:
uPA-BB2-27F

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