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- ChemComp-PQY: (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(h... -

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Basic information

EntryDatabase: PDB chemical components / ID: PQY
NameName: (2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]

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Chemical information

Composition
Formula: C13H24N6O4 / Number of atoms: 47 / Formula weight: 328.367 / Formal charge: 0
Others

6u3p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PQY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6U3P
History
Create componentAug 23, 2019
Initial releaseFeb 12, 2020
External linksUniChem / ChemSpider / 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 12.01N1(CCNC(\C=N\O)=O)CCN(CCNC([C@H]=NO)=O)CCC1
CACTVS 3.385ON=CC(=O)NCCN1CCCN(CCNC(=O)C=NO)CC1
OpenEye OEToolkits 2.0.7C1CN(CCN(C1)CCNC(=O)C=NO)CCNC(=O)C=NO

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SMILES CANONICAL

CACTVS 3.385O\N=C\C(=O)NCCN1CCCN(CCNC(=O)\C=N\O)CC1
OpenEye OEToolkits 2.0.7C1CN(CCN(C1)CCNC(=O)/C=N/O)CCNC(=O)/C=N/O

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InChI

InChI 1.03InChI=1S/C13H24N6O4/c20-12(10-16-22)14-2-6-18-4-1-5-19(9-8-18)7-3-15-13(21)11-17-23/h10-11,22-23H,1-9H2,(H,14,20)(H,15,21)/b16-10+,17-11+

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InChIKey

InChI 1.03DFNMYOZHKNITMF-OTYYAQKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,2'E)-N,N'-[1,4-diazepane-1,4-diyldi(ethane-2,1-diyl)]bis[2-(hydroxyimino)acetamide]
OpenEye OEToolkits 2.0.7(2~{E})-2-hydroxyimino-~{N}-[2-[4-[2-[[(2~{E})-2-hydroxyiminoethanoyl]amino]ethyl]-1,4-diazepan-1-yl]ethyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6u3p:
Binary complex of native hAChE with oxime reactivator LG-703

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