8L4

3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-hydroxybenzene-1-carboximidamide

Created:	2017-02-13
Last modified:	2017-03-01

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3 entries where 8L4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

2D diagram of 8L4

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Chemical Component Summary
Name	3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-hydroxybenzene-1-carboximidamide
Systematic Name (OpenEye OEToolkits)	1-(4-chlorophenyl)-3-[2-[3-(~{N}-oxidanylcarbamimidoyl)phenyl]propan-2-yl]urea
Formula	C₁₇ H₁₉ Cl N₄ O₂
Molecular Weight	346.811
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=N)(\c1cccc(c1)C(C)(C)NC(Nc2ccc(Cl)cc2)=O)NO
SMILES	CACTVS	3.385	CC(C)(NC(=O)Nc1ccc(Cl)cc1)c2cccc(c2)C(=N)NO
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(c1cccc(c1)C(=N)NO)NC(=O)Nc2ccc(cc2)Cl
Canonical SMILES	CACTVS	3.385	CC(C)(NC(=O)Nc1ccc(Cl)cc1)c2cccc(c2)C(=N)NO
Canonical SMILES	OpenEye OEToolkits	2.0.6	[H]/N=C(/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Cl)\NO
InChI	InChI	1.03	InChI=1S/C17H19ClN4O2/c1-17(2,12-5-3-4-11(10-12)15(19)22-24)21-16(23)20-14-8-6-13(18)7-9-14/h3-10,24H,1-2H3,(H2,19,22)(H2,20,21,23)
InChIKey	InChI	1.03	NZOIAPIDYRJDOM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	124220276, 124219489

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.