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- ChemComp-X85: 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: X85
NameName: 4-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

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Chemical information

Composition
Formula: C20H26N6O4 / Number of atoms: 56 / Formula weight: 414.458 / Formal charge: 0
Others

3rai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X85 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RAI
History
Create componentMar 29, 2011
Modify descriptorJun 4, 2011
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 12.01[O-][N+](=O)c2cc(C(=O)N)c(NCc1cccnc1)cc2NCCCN3CCOCC3
CACTVS 3.370NC(=O)c1cc(c(NCCCN2CCOCC2)cc1NCc3cccnc3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN3CCOCC3

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1cc(c(NCCCN2CCOCC2)cc1NCc3cccnc3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])NCCCN3CCOCC3

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InChI

InChI 1.03InChI=1S/C20H26N6O4/c21-20(27)16-11-19(26(28)29)18(23-5-2-6-25-7-9-30-10-8-25)12-17(16)24-14-15-3-1-4-22-13-15/h1,3-4,11-13,23-24H,2,5-10,14H2,(H2,21,27)

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InChIKey

InChI 1.03CJWWRAGBHVIPTP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[3-(morpholin-4-yl)propyl]amino}-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
OpenEye OEToolkits 1.7.04-(3-morpholin-4-ylpropylamino)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide

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PDB entries

Showing all 1 items

PDB-3rai:
CDK2 in complex with inhibitor KVR-1-160

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