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Summary Geometry Related PDB entries

YIG

Summary

Name:	(5P)-3-(4-phenoxyphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
Formula:	C20 H13 N5 O2
Formal charge:	0
Formula weight:	355.35 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5P)-3-(4-phenoxyphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
OpenEye OEToolkits	2.0.7	3-(4-phenoxyphenyl)-5-(1~{H}-1,2,3,4-tetrazol-5-yl)-2,1-benzoxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc2noc(c12)c1ccc(Oc2ccccc2)cc1)c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C20H13N5O2/c1-2-4-15(5-3-1)26-16-9-6-13(7-10-16)19-17-12-14(20-21-24-25-22-20)8-11-18(17)23-27-19/h1-12H,(H,21,22,24,25)
InChIKey	InChI	1.06	RMVHXXZAXAMVLU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[nH]1nnnc1c2ccc3noc(c4ccc(Oc5ccccc5)cc4)c3c2
SMILES	CACTVS	3.385	[nH]1nnnc1c2ccc3noc(c4ccc(Oc5ccccc5)cc4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)c3c4cc(ccc4no3)c5[nH]nnn5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccc(cc2)c3c4cc(ccc4no3)c5[nH]nnn5

250835

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