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Summary Geometry Related PDB entries

WTD

Summary

Name:	2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H17 F2 N3 O5
Formal charge:	0
Formula weight:	417.363 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits	2.0.7	2-[2,6-bis(fluoranyl)phenyl]-~{N}-[2-(3-methoxy-4-oxidanyl-phenyl)ethyl]-5-oxidanyl-4-oxidanylidene-1~{H}-pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N2)O)=O)ccc3O
InChI	InChI	1.03	InChI=1S/C20H17F2N3O5/c1-30-14-9-10(5-6-13(14)26)7-8-23-19(28)16-17(27)20(29)25-18(24-16)15-11(21)3-2-4-12(15)22/h2-6,9,26-27H,7-8H2,1H3,(H,23,28)(H,24,25,29)
InChIKey	InChI	1.03	YORHGKVJYLNOPJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O
SMILES	CACTVS	3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)N=C(N2)c3c(F)cccc3F)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)N=C(N2)c3c(cccc3F)F)O

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