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- ChemComp-Z04: 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nit... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z04
NameName: 2-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide

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Chemical information

Composition
Formula: C16H19N7O4 / Number of atoms: 46 / Formula weight: 373.367 / Formal charge: 0
Others

3r7y

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z04 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R7Y
History
Create componentMar 24, 2011
Modify model coordinates codeMar 24, 2011
Modify descriptorJun 4, 2011
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 12.01[O-][N+](=O)c2cc(C(=O)N)c(NCc1cnc(nc1)N)cc2N3CCOCC3
CACTVS 3.370NC(=O)c1cc(c(cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1c(c(cc(c1[N+](=O)[O-])N2CCOCC2)NCc3cnc(nc3)N)C(=O)N

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1cc(c(cc1NCc2cnc(N)nc2)N3CCOCC3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1c(c(cc(c1[N+](=O)[O-])N2CCOCC2)NCc3cnc(nc3)N)C(=O)N

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InChI

InChI 1.03InChI=1S/C16H19N7O4/c17-15(24)11-5-14(23(25)26)13(22-1-3-27-4-2-22)6-12(11)19-7-10-8-20-16(18)21-9-10/h5-6,8-9,19H,1-4,7H2,(H2,17,24)(H2,18,20,21)

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InChIKey

InChI 1.03HIONZGBUTNQAJK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(2-aminopyrimidin-5-yl)methyl]amino}-4-(morpholin-4-yl)-5-nitrobenzamide
OpenEye OEToolkits 1.7.02-[(2-azanylpyrimidin-5-yl)methylamino]-4-morpholin-4-yl-5-nitro-benzamide

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PDB entries

Showing all 1 items

PDB-3r7y:
CDK2 in complex with inhibitor KVR-2-88

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