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- ChemComp-22Z: 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 22Z
NameName: 4-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

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Chemical information

Composition
Formula: C19H25N5O3 / Number of atoms: 52 / Formula weight: 371.434 / Formal charge: 0
Others

3roy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 22Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ROY
History
Create componentApr 27, 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)c2c(NCCCCCC)cc(NCc1cccnc1)c(C(=O)N)c2
CACTVS 3.370CCCCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O
OpenEye OEToolkits 1.7.2CCCCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccnc2

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SMILES CANONICAL

CACTVS 3.370CCCCCCNc1cc(NCc2cccnc2)c(cc1[N+]([O-])=O)C(N)=O
OpenEye OEToolkits 1.7.2CCCCCCNc1cc(c(cc1[N+](=O)[O-])C(=O)N)NCc2cccnc2

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InChI

InChI 1.03InChI=1S/C19H25N5O3/c1-2-3-4-5-9-22-17-11-16(23-13-14-7-6-8-21-12-14)15(19(20)25)10-18(17)24(26)27/h6-8,10-12,22-23H,2-5,9,13H2,1H3,(H2,20,25)

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InChIKey

InChI 1.03VYDLJENKOXKXDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(hexylamino)-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
OpenEye OEToolkits 1.7.24-(hexylamino)-5-nitro-2-(pyridin-3-ylmethylamino)benzamide

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PDB entries

Showing all 1 items

PDB-3roy:
CDK2 in complex with inhibitor KVR-1-154

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