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- ChemComp-TB7: TERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMINO]AZETIDI... -

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Basic information

EntryDatabase: PDB chemical components / ID: TB7
NameName: tert-butyl 3-[(4-oxo-3H-pyrido[2,3-D]pyrimidin-2-yl)amino]azetidine-1-carboxylate

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Chemical information

Composition
Formula: C15H19N5O3 / Number of atoms: 42 / Formula weight: 317.343 / Formal charge: 0
Others

4aqh

Type: non-polymer / PDB classification: HETAIN / Three letter code: TB7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AQH
History
Create componentApr 17, 2012
Initial releaseNov 23, 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=C2c3cccnc3N=C(NC1CN(C(=O)OC(C)(C)C)C1)N2
CACTVS 3.385CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3c(cccn3)C(=O)N2

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SMILES CANONICAL

CACTVS 3.385CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3c(cccn3)C(=O)N2

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InChI

InChI 1.03InChI=1S/C15H19N5O3/c1-15(2,3)23-14(22)20-7-9(8-20)17-13-18-11-10(12(21)19-13)5-4-6-16-11/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18,19,21)

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InChIKey

InChI 1.03CKUDSTVQYFRZJW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01tert-butyl 3-[(4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate
OpenEye OEToolkits 1.9.2tert-butyl 3-[(4-oxidanylidene-3H-pyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate

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PDB entries

Showing all 1 items

PDB-4aqh:
Plasminogen activator inhibitor type-1 in complex with the inhibitor AZ3976

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