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- ChemComp-NIQ: 6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: NIQ
NameName: 6-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C13H22N4O2 / Number of atoms: 41 / Formula weight: 266.339 / Formal charge: 0
Others

4b2x

Type: non-polymer / PDB classification: HETAIN / Three letter code: NIQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B2X
History
Create componentJul 18, 2012
Initial releaseOct 26, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=C1C(=C(N)N(C(=O)N1)CCCC)NC2CCCC2
CACTVS 3.385CCCCN1C(=O)NC(=O)C(=C1N)NC2CCCC2
OpenEye OEToolkits 1.9.2CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N

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SMILES CANONICAL

CACTVS 3.385CCCCN1C(=O)NC(=O)C(=C1N)NC2CCCC2
OpenEye OEToolkits 1.9.2CCCCN1C(=C(C(=O)NC1=O)NC2CCCC2)N

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InChI

InChI 1.03InChI=1S/C13H22N4O2/c1-2-3-8-17-11(14)10(12(18)16-13(17)19)15-9-6-4-5-7-9/h9,15H,2-8,14H2,1H3,(H,16,18,19)

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InChIKey

InChI 1.03QSWLLYQXNWLJDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-amino-1-butyl-5-(cyclopentylamino)pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.9.26-azanyl-1-butyl-5-(cyclopentylamino)pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4b2x:
Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

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