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- ChemComp-RC2: N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: RC2
NameName: N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide

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Chemical information

Composition
Formula: C17H19N7O2S / Number of atoms: 46 / Formula weight: 385.443 / Formal charge: 0
Others

3t3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T3M
History
Create componentAug 30, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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=C(Nc4cccc(C1=NN2C(=O)C=C(N=C2S1)N3CCNCC3)c4)CN
CACTVS 3.370NCC(=O)Nc1cccc(c1)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4
OpenEye OEToolkits 1.7.2c1cc(cc(c1)NC(=O)CN)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4

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SMILES CANONICAL

CACTVS 3.370NCC(=O)Nc1cccc(c1)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4
OpenEye OEToolkits 1.7.2c1cc(cc(c1)NC(=O)CN)C2=NN3C(=O)C=C(N=C3S2)N4CCNCC4

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InChI

InChI 1.03InChI=1S/C17H19N7O2S/c18-10-14(25)20-12-3-1-2-11(8-12)16-22-24-15(26)9-13(21-17(24)27-16)23-6-4-19-5-7-23/h1-3,8-9,19H,4-7,10,18H2,(H,20,25)

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InChIKey

InChI 1.03ITNCYPYTFKVCFI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide
OpenEye OEToolkits 1.7.22-azanyl-N-[3-(5-oxidanylidene-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-3t3m:
A Novel High Affinity Integrin alphaIIbbeta3 Receptor Antagonist That Unexpectedly Displaces Mg2+ from the beta3 MIDAS

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