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Summary Geometry Related PDB entries

AUN

Summary

Name:	(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
Formal charge:	0
Formula weight:	466.331 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
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
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
SMILES	CACTVS	3.385	C[CH](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@@H](C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3ccc(cc3)c4cn(cn4)C
SMILES	OpenEye OEToolkits	2.0.6	CC(C(=O)Nc1[nH]c(cn1)c2ccc(cc2)Br)Oc3ccc(cc3)c4cn(cn4)C

222415

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