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- ChemComp-X4B: 4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: X4B
NameName: 4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide

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Chemical information

Composition
Formula: C13H11ClN4O3 / Number of atoms: 32 / Formula weight: 306.704 / Formal charge: 0
Others

3qx4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X4B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QX4
History
Create componentMar 2, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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(Cl)cc(NCc1cccnc1)c(C(=O)N)c2
CACTVS 3.370NC(=O)c1cc(c(Cl)cc1NCc2cccnc2)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl

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SMILES CANONICAL

CACTVS 3.370NC(=O)c1cc(c(Cl)cc1NCc2cccnc2)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-])Cl

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InChI

InChI 1.03InChI=1S/C13H11ClN4O3/c14-10-5-11(17-7-8-2-1-3-16-6-8)9(13(15)19)4-12(10)18(20)21/h1-6,17H,7H2,(H2,15,19)

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InChIKey

InChI 1.03JDBYILINKOTBAJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
OpenEye OEToolkits 1.7.04-chloro-5-nitro-2-(pyridin-3-ylmethylamino)benzamide

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PDB entries

Showing all 1 items

PDB-3qx4:
CDK2 in complex with inhibitor KVR-1-78

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