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- ChemComp-4WR: 1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: 4WR
NameName: 1-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione

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Chemical information

Composition
Formula: C7H11FN4O2 / Number of atoms: 25 / Formula weight: 202.186 / Formal charge: 0
Others

4u2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4WR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U2K
History
Create componentJun 14, 2015
Initial releaseJul 29, 2015
External linksUniChem / ChemSpider / 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 12.01C1(N(C=C(C(N1)=O)F)CC(N)CN)=O
CACTVS 3.385NC[CH](N)CN1C=C(F)C(=O)NC1=O
OpenEye OEToolkits 1.9.2C1=C(C(=O)NC(=O)N1CC(CN)N)F

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SMILES CANONICAL

CACTVS 3.385NC[C@@H](N)CN1C=C(F)C(=O)NC1=O
OpenEye OEToolkits 1.9.2C1=C(C(=O)NC(=O)N1C[C@@H](CN)N)F

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InChI

InChI 1.03InChI=1S/C7H11FN4O2/c8-5-3-12(2-4(10)1-9)7(14)11-6(5)13/h3-4H,1-2,9-10H2,(H,11,13,14)/t4-/m1/s1

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InChIKey

InChI 1.03ZBKWVMMCABYTAU-SCSAIBSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(2R)-2,3-diaminopropyl]-5-fluoropyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.9.21-[(2R)-2,3-bis(azanyl)propyl]-5-fluoranyl-pyrimidine-2,4-dione

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PDB entries

Showing all 1 items

PDB-4u2k:
X-ray structure uridine phosphorylase from Vibrio cholerae in complex with anticancer compound at 2.13 A resolution

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