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Summary Geometry Related PDB entries

2NS

Summary

Name:	7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
Formula:	C23 H20 N4 O4
Formal charge:	0
Formula weight:	416.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
OpenEye OEToolkits	1.7.6	7-(3H-benzimidazol-4-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1cc(cc(OC)c1OC)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C
InChI	InChI	1.03	InChI=1S/C23H20N4O4/c1-28-18-10-13(11-19(29-2)22(18)30-3)26-23-27-17-9-5-7-15(21(17)31-23)14-6-4-8-16-20(14)25-12-24-16/h4-12H,1-3H3,(H,24,25)(H,26,27)
InChIKey	InChI	1.03	ZWUCWBYYVLQXEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC
SMILES	CACTVS	3.385	COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1OC)OC)Nc2nc3cccc(c3o2)c4cccc5c4[nH]cn5
SMILES	OpenEye OEToolkits	1.7.6	COc1cc(cc(c1OC)OC)Nc2nc3cccc(c3o2)c4cccc5c4[nH]cn5

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