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Summary Geometry Related PDB entries

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Summary

Name:	5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
Formula:	C18 H15 N3 O7
Formal charge:	0
Formula weight:	385.328 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2,4-dihydroxy-6-(4-nitrophenoxy)phenyl]-N-ethyl-1,2-oxazole-3-carboxamide
OpenEye OEToolkits	1.9.2	N-ethyl-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)NCC
InChI	InChI	1.03	InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)
InChIKey	InChI	1.03	DAESMMVDEWYEKZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc3)[N+]([O-])=O
SMILES	CACTVS	3.385	CCNC(=O)c1cc(on1)c2c(O)cc(O)cc2Oc3ccc(cc3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCNC(=O)c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O-])O)O
SMILES	OpenEye OEToolkits	1.9.2	CCNC(=O)c1cc(on1)c2c(cc(cc2Oc3ccc(cc3)[N+](=O)[O-])O)O

223532

PDB entries from 2024-08-07

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