LND

4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium

Created:	2019-03-05
Last modified:	2019-05-29

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5 entries where LND is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	36
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	11

2D diagram of LND

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Chemical Component Summary
Name	4-carbamoyl-1-(3-{2-[(E)-(hydroxyimino)methyl]-1H-imidazol-1-yl}propyl)pyridin-1-ium
Systematic Name (OpenEye OEToolkits)	1-[3-[2-[(~{E})-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide
Formula	C₁₃ H₁₆ N₅ O₂
Molecular Weight	274.298
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1[n+](ccc(c1)C(N)=O)CCCn2c(ncc2)\C=N\O
SMILES	CACTVS	3.385	NC(=O)c1cc[n+](CCCn2ccnc2C=NO)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1c[n+](ccc1C(=O)N)CCCn2ccnc2C=NO
Canonical SMILES	CACTVS	3.385	NC(=O)c1cc[n+](CCCn2ccnc2\C=N\O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c[n+](ccc1C(=O)N)CCCn2ccnc2/C=N/O
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	AEYBMKVDFNSVJO-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	76314587, 136224222, 136951133, 118024428
ChEMBL	CHEMBL3139900

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.