AUN

(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide

Created:	2017-08-23
Last modified:	2018-03-28

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1 entries where AUN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	22

2D diagram of AUN

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Chemical Component Summary
Name	(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
Formula	C₂₂ H₂₀ Br N₅ O₂
Molecular Weight	466.331
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
SMILES	OpenEye OEToolkits	2.0.6	CC(C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3ccc(cc3)c4cn(cn4)C
Canonical SMILES	CACTVS	3.385	C[C@H](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H](C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3ccc(cc3)c4cn(cn4)C
InChI	InChI	1.03	InChI=1S/C22H20BrN5O2/c1-14(30-18-9-5-16(6-10-18)20-12-28(2)13-25-20)21(29)27-22-24-11-19(26-22)15-3-7-17(23)8-4-15/h3-14H,1-2H3,(H2,24,26,27,29)/t14-/m0/s1
InChIKey	InChI	1.03	NCECUTFKDWLGRR-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	132472246
ChEMBL	CHEMBL4227006

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.