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- ChemComp-XY2: N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ET... -

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Basic information

EntryDatabase: PDB chemical components / ID: XY2
NameName: N,N'-dimethyl-N-(acetyl)-N'-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)ethylenediamine

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Chemical information

Composition
Formula: C12H15N5O4 / Number of atoms: 36 / Formula weight: 293.279 / Formal charge: 0
Others

2evw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XY2 / Model coordinates PDB-ID: 2EVW
History
Create componentDec 6, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04[O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C
CACTVS 3.341CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
OpenEye OEToolkits 1.5.0CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
OpenEye OEToolkits 1.5.0CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3

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InChIKey

InChI 1.03YSVJZZZGPPWEIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
OpenEye OEToolkits 1.5.0N-methyl-N-[2-[methyl-(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl]ethanamide

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PDB entries

Showing all 6 items

PDB-2ce2:
CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH GDP

PDB-2cl0:
CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH GppNHp

PDB-2cl6:
CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH S-caged GTP

PDB-2cl7:
CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH GTP

PDB-2clc:
CRYSTAL STRUCTURE ANALYSIS OF A FLUORESCENT FORM OF H-RAS P21 IN COMPLEX WITH GTP (2)

PDB-2evw:
Crystal structure analysis of a fluorescent form of H-Ras p21 in complex with R-caged GTP

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