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Summary Geometry Related PDB entries

9UN

Summary

Name:	5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
Formula:	C22 H22 N4 O7
Formal charge:	0
Formula weight:	454.433 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-(1-methylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
OpenEye OEToolkits	1.9.2	N-(1-methylpiperidin-4-yl)-5-[2-(4-nitrophenoxy)-4,6-bis(oxidanyl)phenyl]-1,2-oxazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c3noc(c2c(Oc1ccc([N+]([O-])=O)cc1)cc(O)cc2O)c3)NC4CCN(C)CC4
InChI	InChI	1.03	InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)
InChIKey	InChI	1.03	YLQODGGPIHWTHR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)NC(=O)c2cc(on2)c3c(O)cc(O)cc3Oc4ccc(cc4)[N+]([O-])=O
SMILES	CACTVS	3.385	CN1CCC(CC1)NC(=O)c2cc(on2)c3c(O)cc(O)cc3Oc4ccc(cc4)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CN1CCC(CC1)NC(=O)c2cc(on2)c3c(cc(cc3Oc4ccc(cc4)[N+](=O)[O-])O)O
SMILES	OpenEye OEToolkits	1.9.2	CN1CCC(CC1)NC(=O)c2cc(on2)c3c(cc(cc3Oc4ccc(cc4)[N+](=O)[O-])O)O

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