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- ChemComp-LND: 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}p... -

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Basic information

EntryDatabase: PDB chemical components / ID: LND
NameName: 4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium

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Chemical information

Composition
Formula: C13H16N5O2 / Number of atoms: 36 / Formula weight: 274.298 / Formal charge: 1
Others

6o5v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LND / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O5V
History
Create componentMar 5, 2019
Modify formal chargeMar 6, 2019
Initial releaseMay 29, 2019
External linksUniChem / ChemSpider / 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 12.01c1[n+](ccc(c1)C(N)=O)CCCn2c(ncc2)\C=N\O
CACTVS 3.385NC(=O)c1cc[n+](CCCn2ccnc2C=NO)cc1
OpenEye OEToolkits 2.0.7c1c[n+](ccc1C(=O)N)CCCn2ccnc2C=NO

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cc[n+](CCCn2ccnc2\C=N\O)cc1
OpenEye OEToolkits 2.0.7c1c[n+](ccc1C(=O)N)CCCn2ccnc2/C=N/O

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InChI

InChI 1.03InChI=1S/C13H15N5O2/c14-13(19)11-2-7-17(8-3-11)5-1-6-18-9-4-15-12(18)10-16-20/h2-4,7-10H,1,5-6H2,(H2-,14,15,19,20)/p+1

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InChIKey

InChI 1.03AEYBMKVDFNSVJO-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.014-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium
OpenEye OEToolkits 2.0.71-[3-[2-[(~{E})-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide

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PDB entries

Showing all 5 items

PDB-6o5r:
Room temperature structure of binary complex of native hAChE with oxime reactivator RS-170B

PDB-6o5s:
Room temperature structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B

PDB-6o5v:
Binary complex of native hAChE with oxime reactivator RS-170B

PDB-6o66:
Structure of VX-phosphonylated hAChE in complex with oxime reactivator RS-170B

PDB-8dt5:
X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime RS170B (POX-hAChE-RS170B)

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