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- ChemComp-DQ5: 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: DQ5
NameName: 2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol

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Chemical information

Composition
Formula: C23H26N4O2 / Number of atoms: 55 / Formula weight: 390.478 / Formal charge: 0
Others

6fld

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FLD
History
Create componentJan 26, 2018
Initial releaseAug 29, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O

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SMILES CANONICAL

CACTVS 3.385O\N=C\c1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)/C=N/O)O

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InChI

InChI 1.03InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+

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InChIKey

InChI 1.03WBLSVMZKFSZDDW-MFKUBSTISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol

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PDB entries

Showing all 3 items

PDB-6fld:
Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 1

PDB-6g4m:
Torpedo californica acetylcholinesterase bound to uncharged hybrid reactivator 1

PDB-6g4o:
Non-aged form of Torpedo californica acetylcholinesterase inhibited by tabun analog NEDPA bound to uncharged reactivator 1

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